[4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid

C12H15ClN4O4 — CID 170347516

IUPAC[4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(Nc2ncc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15ClN4O4/c13-7-5-10(17(20)21)11(14-6-7)15-8-1-3-9(4-2-8)16-12(18)19/h5-6,8-9,16H,1-4H2,(H,14,15)(H,18,19)
InChIKeyYIPBZVXROPZSPV-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.63
Rot. Bonds4

About [4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid

[4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid (PubChem CID 170347516) has the molecular formula C12H15ClN4O4 and a molecular weight of 314.73 g/mol. Its IUPAC name is [4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid
PubChem CID170347516
Molecular FormulaC12H15ClN4O4
Molecular Weight314.73 g/mol
Exact Mass314.08
IUPAC Name[4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(Nc2ncc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15ClN4O4/c13-7-5-10(17(20)21)11(14-6-7)15-8-1-3-9(4-2-8)16-12(18)19/h5-6,8-9,16H,1-4H2,(H,14,15)(H,18,19)
InChIKeyYIPBZVXROPZSPV-UHFFFAOYSA-N
XLogP2.63
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.63
H-Bond Donors ≤ 53
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

N-cyclopropyl-5-methyl-3-nitropyridin-2-amine
CID 46738807
2-[[3-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061305
6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566
5-chloro-3-nitro-N-(3-tricyclo[3.2.1.02,4]octanyl)pyridin-2-amine
CID 103821473
4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61227666
5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine
CID 99815855
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
N-cycloheptyl-3,5-dinitropyridin-2-amine
CID 71836620
4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine
CID 79110639
5-bromo-N-cycloheptyl-3-nitropyridin-2-amine
CID 61227669
[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]carbamic acid
CID 141129534
5-chloro-3-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 71008237

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid (CID 170347516) is [4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid is O=C(O)NC1CCC(Nc2ncc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid?
The InChIKey is YIPBZVXROPZSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O4/c13-7-5-10(17(20)21)11(14-6-7)15-8-1-3-9(4-2-8)16-12(18)19/h5-6,8-9,16H,1-4H2,(H,14,15)(H,18,19).
What are the key properties of [4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid?
[4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid has a molecular weight of 314.73 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 170347516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).