4-bromo-2-nitrobenzoic acid;piperidine

C12H15BrN2O4 — CID 157164606

IUPAC4-bromo-2-nitrobenzoic acid;piperidine
SMILESC1CCNCC1.O=C(O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4BrNO4.C5H11N/c8-4-1-2-5(7(10)11)6(3-4)9(12)13;1-2-4-6-5-3-1/h1-3H,(H,10,11);6H,1-5H2
InChIKeyAMTMJWQFCRLFFE-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.82
Rot. Bonds2

About 4-bromo-2-nitrobenzoic acid;piperidine

4-bromo-2-nitrobenzoic acid;piperidine (PubChem CID 157164606) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-bromo-2-nitrobenzoic acid;piperidine.

Molecular Properties

Compound Name4-bromo-2-nitrobenzoic acid;piperidine
PubChem CID157164606
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name4-bromo-2-nitrobenzoic acid;piperidine
SMILESC1CCNCC1.O=C(O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4BrNO4.C5H11N/c8-4-1-2-5(7(10)11)6(3-4)9(12)13;1-2-4-6-5-3-1/h1-3H,(H,10,11);6H,1-5H2
InChIKeyAMTMJWQFCRLFFE-UHFFFAOYSA-N
XLogP2.82
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-carboxy-3-nitrophenolate
CID 54708016
1-[[(4-bromo-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543747
N-(4-bromo-2-nitrophenyl)piperidine-4-carboxamide
CID 43711563
1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
CID 114382220
4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride
CID 120948188
(3R)-N-(4-bromo-2-nitrophenyl)piperidine-3-carboxamide
CID 81124120
4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid
CID 63499500
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367
1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114382153
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitrobenzoic acid;piperidine?
The IUPAC name of 4-bromo-2-nitrobenzoic acid;piperidine (CID 157164606) is 4-bromo-2-nitrobenzoic acid;piperidine.
What is the SMILES notation for 4-bromo-2-nitrobenzoic acid;piperidine?
The canonical SMILES for 4-bromo-2-nitrobenzoic acid;piperidine is C1CCNCC1.O=C(O)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-nitrobenzoic acid;piperidine?
The InChIKey is AMTMJWQFCRLFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNO4.C5H11N/c8-4-1-2-5(7(10)11)6(3-4)9(12)13;1-2-4-6-5-3-1/h1-3H,(H,10,11);6H,1-5H2.
What are the key properties of 4-bromo-2-nitrobenzoic acid;piperidine?
4-bromo-2-nitrobenzoic acid;piperidine has a molecular weight of 331.17 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitrobenzoic acid;piperidine is sourced from PubChem (CID 157164606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).