4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide

C12H15BrN4O3 — CID 103519286

IUPAC4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(Nc2c(Br)cncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15BrN4O3/c13-9-5-15-6-10(17(19)20)11(9)16-8-3-1-7(2-4-8)12(14)18/h5-8H,1-4H2,(H2,14,18)(H,15,16)
InChIKeyUATPYFIIHIPNAK-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.21
Rot. Bonds4

About 4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide

4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide (PubChem CID 103519286) has the molecular formula C12H15BrN4O3 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide
PubChem CID103519286
Molecular FormulaC12H15BrN4O3
Molecular Weight343.18 g/mol
Exact Mass342.03
IUPAC Name4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(Nc2c(Br)cncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15BrN4O3/c13-9-5-15-6-10(17(19)20)11(9)16-8-3-1-7(2-4-8)12(14)18/h5-8H,1-4H2,(H2,14,18)(H,15,16)
InChIKeyUATPYFIIHIPNAK-UHFFFAOYSA-N
XLogP2.21
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide (CID 103519286) is 4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide is NC(=O)C1CCC(Nc2c(Br)cncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide?
The InChIKey is UATPYFIIHIPNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3/c13-9-5-15-6-10(17(19)20)11(9)16-8-3-1-7(2-4-8)12(14)18/h5-8H,1-4H2,(H2,14,18)(H,15,16).
What are the key properties of 4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide?
4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide has a molecular weight of 343.18 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 103519286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).