2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride

C36H39Cl2N11O9 — CID 167653680

IUPAC2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CC(=O)CCC#N)CC1.Cl.N#CCN.N#CCNC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O.C9H7N3O4.C7H4ClNO4.C2H4N2.ClH/c1-23(18-16-8-10-20-17(16)21-12-22-18)14-6-4-13(5-7-14)11-15(24)3-2-9-19;10-5-6-11-9(13)16-8-3-1-7(2-4-8)12(14)15;8-7(10)13-6-3-1-5(2-4-6)9(11)12;3-1-2-4;/h8,10,12-14H,2-7,11H2,1H3,(H,20,21,22);1-4H,6H2,(H,11,13);1-4H;1,3H2;1H
InChIKeyQCDDOZFFIHLGFA-UHFFFAOYSA-N
MW840.68 g/mol
LogP6.65
Rot. Bonds11

About 2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride

2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride (PubChem CID 167653680) has the molecular formula C36H39Cl2N11O9 and a molecular weight of 840.68 g/mol. Its IUPAC name is 2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride.

Molecular Properties

Compound Name2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride
PubChem CID167653680
Molecular FormulaC36H39Cl2N11O9
Molecular Weight840.68 g/mol
Exact Mass839.23
IUPAC Name2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CC(=O)CCC#N)CC1.Cl.N#CCN.N#CCNC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O.C9H7N3O4.C7H4ClNO4.C2H4N2.ClH/c1-23(18-16-8-10-20-17(16)21-12-22-18)14-6-4-13(5-7-14)11-15(24)3-2-9-19;10-5-6-11-9(13)16-8-3-1-7(2-4-8)12(14)15;8-7(10)13-6-3-1-5(2-4-6)9(11)12;3-1-2-4;/h8,10,12-14H,2-7,11H2,1H3,(H,20,21,22);1-4H,6H2,(H,11,13);1-4H;1,3H2;1H
InChIKeyQCDDOZFFIHLGFA-UHFFFAOYSA-N
XLogP6.65
TPSA310.18 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.68
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride?
The IUPAC name of 2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride (CID 167653680) is 2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride.
What is the SMILES notation for 2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride?
The canonical SMILES for 2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride is CN(c1ncnc2[nH]ccc12)C1CCC(CC(=O)CCC#N)CC1.Cl.N#CCN.N#CCNC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride?
The InChIKey is QCDDOZFFIHLGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.C9H7N3O4.C7H4ClNO4.C2H4N2.ClH/c1-23(18-16-8-10-20-17(16)21-12-22-18)14-6-4-13(5-7-14)11-15(24)3-2-9-19;10-5-6-11-9(13)16-8-3-1-7(2-4-8)12(14)15;8-7(10)13-6-3-1-5(2-4-6)9(11)12;3-1-2-4;/h8,10,12-14H,2-7,11H2,1H3,(H,20,21,22);1-4H,6H2,(H,11,13);1-4H;1,3H2;1H.
What are the key properties of 2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride?
2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride has a molecular weight of 840.68 g/mol, XLogP of 6.65, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetonitrile;5-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-4-oxopentanenitrile;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-(cyanomethyl)carbamate;hydrochloride is sourced from PubChem (CID 167653680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).