(cyclohexylamino) 3-nitrobenzoate

C13H16N2O4 — CID 87667108

IUPAC(cyclohexylamino) 3-nitrobenzoate
SMILESO=C(ONC1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4/c16-13(19-14-11-6-2-1-3-7-11)10-5-4-8-12(9-10)15(17)18/h4-5,8-9,11,14H,1-3,6-7H2
InChIKeyWPKRPPRYPMONNY-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.59
Rot. Bonds4

About (cyclohexylamino) 3-nitrobenzoate

(cyclohexylamino) 3-nitrobenzoate (PubChem CID 87667108) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (cyclohexylamino) 3-nitrobenzoate.

Molecular Properties

Compound Name(cyclohexylamino) 3-nitrobenzoate
PubChem CID87667108
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(cyclohexylamino) 3-nitrobenzoate
SMILESO=C(ONC1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4/c16-13(19-14-11-6-2-1-3-7-11)10-5-4-8-12(9-10)15(17)18/h4-5,8-9,11,14H,1-3,6-7H2
InChIKeyWPKRPPRYPMONNY-UHFFFAOYSA-N
XLogP2.59
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.59
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

(dicyclohexylamino) 3-nitrobenzoate
CID 174450563
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2623721
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295
ethane;methyl 3-nitrobenzoate
CID 166455377
(2-methylpropylamino) 3-nitrobenzoate
CID 91037991
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
formyl 3-nitrobenzoate
CID 151361935
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide
CID 5035480
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675

Frequently Asked Questions

What is the IUPAC name of (cyclohexylamino) 3-nitrobenzoate?
The IUPAC name of (cyclohexylamino) 3-nitrobenzoate (CID 87667108) is (cyclohexylamino) 3-nitrobenzoate.
What is the SMILES notation for (cyclohexylamino) 3-nitrobenzoate?
The canonical SMILES for (cyclohexylamino) 3-nitrobenzoate is O=C(ONC1CCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (cyclohexylamino) 3-nitrobenzoate?
The InChIKey is WPKRPPRYPMONNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-13(19-14-11-6-2-1-3-7-11)10-5-4-8-12(9-10)15(17)18/h4-5,8-9,11,14H,1-3,6-7H2.
What are the key properties of (cyclohexylamino) 3-nitrobenzoate?
(cyclohexylamino) 3-nitrobenzoate has a molecular weight of 264.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexylamino) 3-nitrobenzoate is sourced from PubChem (CID 87667108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).