2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid

C11H10ClN3O4 — CID 84757525

IUPAC2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(C#N)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClN3O4/c1-14(6-11(16)17)10(5-13)7-2-3-8(12)9(4-7)15(18)19/h2-4,10H,6H2,1H3,(H,16,17)
InChIKeyWPXKMJXRUBBBHO-UHFFFAOYSA-N
MW283.67 g/mol
LogP1.83
Rot. Bonds5

About 2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid

2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid (PubChem CID 84757525) has the molecular formula C11H10ClN3O4 and a molecular weight of 283.67 g/mol. Its IUPAC name is 2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid
PubChem CID84757525
Molecular FormulaC11H10ClN3O4
Molecular Weight283.67 g/mol
Exact Mass283.04
IUPAC Name2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(C#N)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClN3O4/c1-14(6-11(16)17)10(5-13)7-2-3-8(12)9(4-7)15(18)19/h2-4,10H,6H2,1H3,(H,16,17)
InChIKeyWPXKMJXRUBBBHO-UHFFFAOYSA-N
XLogP1.83
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037
2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid
CID 84757516
2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile
CID 84816697
4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide
CID 114036777
1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170895974
3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid
CID 70067988
2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid
CID 82215741
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
CID 131600174
2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile
CID 84816663
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
CID 171268516
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid (CID 84757525) is 2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid is CN(CC(=O)O)C(C#N)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid?
The InChIKey is WPXKMJXRUBBBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O4/c1-14(6-11(16)17)10(5-13)7-2-3-8(12)9(4-7)15(18)19/h2-4,10H,6H2,1H3,(H,16,17).
What are the key properties of 2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid?
2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid has a molecular weight of 283.67 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid is sourced from PubChem (CID 84757525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).