methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate

C13H17N3O4 — CID 115633971

IUPACmethyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C13H17N3O4/c1-20-13(17)9-2-4-10(5-3-9)15-11-6-7-12(14-8-11)16(18)19/h6-10,15H,2-5H2,1H3
InChIKeyPURIOVDXMURTAR-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.13
Rot. Bonds4

About methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate

methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate (PubChem CID 115633971) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate
PubChem CID115633971
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C13H17N3O4/c1-20-13(17)9-2-4-10(5-3-9)15-11-6-7-12(14-8-11)16(18)19/h6-10,15H,2-5H2,1H3
InChIKeyPURIOVDXMURTAR-UHFFFAOYSA-N
XLogP2.13
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 13394768
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
6-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridin-3-amine
CID 79362326
N-cyclopropyl-N'-(6-nitro-3-pyridinyl)ethane-1,2-diamine
CID 62664493
4-[(6-nitro-3-pyridinyl)amino]pyrrolidin-2-one
CID 107143708
N-(3-ethyl-2-methylcyclopentyl)-6-nitropyridin-3-amine
CID 64923576
2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061151
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
N-[5-(cyclopropylamino)-2-pyridinyl]cyclopropanecarboxamide
CID 113023685
methyl 4-[(6-chloropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 115617107
methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate
CID 142331175
6-nitro-N-(oxan-4-ylmethyl)pyridin-3-amine
CID 63713128

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate (CID 115633971) is methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2ccc([N+](=O)[O-])nc2)CC1.
What is the InChIKey of methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate?
The InChIKey is PURIOVDXMURTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-13(17)9-2-4-10(5-3-9)15-11-6-7-12(14-8-11)16(18)19/h6-10,15H,2-5H2,1H3.
What are the key properties of methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate?
methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 115633971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).