(3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate

C14H17N3O6 — CID 87352659

IUPAC(3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate
SMILESNC1(C(=O)OCc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)CCCCC1
InChIInChI=1S/C14H17N3O6/c15-14(6-2-1-3-7-14)13(18)23-9-10-4-5-11(16(19)20)12(8-10)17(21)22/h4-5,8H,1-3,6-7,9,15H2
InChIKeyZIDDFDAPNBKYJN-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.21
Rot. Bonds5

About (3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate

(3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate (PubChem CID 87352659) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is (3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate
PubChem CID87352659
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name(3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate
SMILESNC1(C(=O)OCc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)CCCCC1
InChIInChI=1S/C14H17N3O6/c15-14(6-2-1-3-7-14)13(18)23-9-10-4-5-11(16(19)20)12(8-10)17(21)22/h4-5,8H,1-3,6-7,9,15H2
InChIKeyZIDDFDAPNBKYJN-UHFFFAOYSA-N
XLogP2.21
TPSA138.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3,4-dinitrophenyl)methyl acetate
CID 152629976
(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 61304508
(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 65127010
(3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate
CID 87352787
[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate
CID 46574800
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
4-(cyclohexyloxymethyl)-2-nitroaniline
CID 55044733
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide
CID 43709912
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
(4-methoxyphenyl)methyl 4-aminooxane-4-carboxylate
CID 115292702

Frequently Asked Questions

What is the IUPAC name of (3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate?
The IUPAC name of (3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate (CID 87352659) is (3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate.
What is the SMILES notation for (3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate?
The canonical SMILES for (3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate is NC1(C(=O)OCc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)CCCCC1.
What is the InChIKey of (3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate?
The InChIKey is ZIDDFDAPNBKYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6/c15-14(6-2-1-3-7-14)13(18)23-9-10-4-5-11(16(19)20)12(8-10)17(21)22/h4-5,8H,1-3,6-7,9,15H2.
What are the key properties of (3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate?
(3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate is sourced from PubChem (CID 87352659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).