4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid

C12H14BrN3O4 — CID 61227666

IUPAC4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14BrN3O4/c13-8-5-10(16(19)20)11(14-6-8)15-9-3-1-7(2-4-9)12(17)18/h5-7,9H,1-4H2,(H,14,15)(H,17,18)
InChIKeyWYIBHLIOZSXENT-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.81
Rot. Bonds4

About 4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid

4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 61227666) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is 4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
PubChem CID61227666
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14BrN3O4/c13-8-5-10(16(19)20)11(14-6-8)15-9-3-1-7(2-4-9)12(17)18/h5-7,9H,1-4H2,(H,14,15)(H,17,18)
InChIKeyWYIBHLIOZSXENT-UHFFFAOYSA-N
XLogP2.81
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.81
H-Bond Donors ≤ 52
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

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-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine
CID 175928586
5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine
CID 64744060
4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
CID 122059880
5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine
CID 169093551
2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061191
[4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid
CID 170347516
[2-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclopentyl]methanol
CID 106362049
6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566
N-cyclopropyl-5-methyl-3-nitropyridin-2-amine
CID 46738807

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid (CID 61227666) is 4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ncc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is WYIBHLIOZSXENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c13-8-5-10(16(19)20)11(14-6-8)15-9-3-1-7(2-4-9)12(17)18/h5-7,9H,1-4H2,(H,14,15)(H,17,18).
What are the key properties of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 344.17 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61227666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).