4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride

C12H15Cl2N3O4 — CID 86692809

IUPAC4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCC(Nc2cc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14ClN3O4.ClH/c13-11-5-9(10(6-14-11)16(19)20)15-8-3-1-7(2-4-8)12(17)18;/h5-8H,1-4H2,(H,14,15)(H,17,18);1H
InChIKeyJWSJKHICIZQWIH-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.12
Rot. Bonds4

About 4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride

4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 86692809) has the molecular formula C12H15Cl2N3O4 and a molecular weight of 336.18 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID86692809
Molecular FormulaC12H15Cl2N3O4
Molecular Weight336.18 g/mol
Exact Mass335.04
IUPAC Name4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCC(Nc2cc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14ClN3O4.ClH/c13-11-5-9(10(6-14-11)16(19)20)15-8-3-1-7(2-4-8)12(17)18;/h5-8H,1-4H2,(H,14,15)(H,17,18);1H
InChIKeyJWSJKHICIZQWIH-UHFFFAOYSA-N
XLogP3.12
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride
CID 87127580
4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 66078530
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381
3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 66076782
4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61227666
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
[6-chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-cyclopropylmethanone
CID 167425557
cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322050
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 66728470
2-chloro-N-cyclopentyl-5-nitropyridine-4-carboxamide
CID 103730768
4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 66728733

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride (CID 86692809) is 4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCC(Nc2cc(Cl)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is JWSJKHICIZQWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4.ClH/c13-11-5-9(10(6-14-11)16(19)20)15-8-3-1-7(2-4-8)12(17)18;/h5-8H,1-4H2,(H,14,15)(H,17,18);1H.
What are the key properties of 4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride?
4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 336.18 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 86692809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).