3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid

C12H13BrN2O4 — CID 65341758

IUPAC3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
SMILESO=C(O)CCN(c1cc(Br)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H13BrN2O4/c13-8-1-4-10(15(18)19)11(7-8)14(9-2-3-9)6-5-12(16)17/h1,4,7,9H,2-3,5-6H2,(H,16,17)
InChIKeyCVGPBSHFOPTDQH-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.80
Rot. Bonds6

About 3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid

3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid (PubChem CID 65341758) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
PubChem CID65341758
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
SMILESO=C(O)CCN(c1cc(Br)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H13BrN2O4/c13-8-1-4-10(15(18)19)11(7-8)14(9-2-3-9)6-5-12(16)17/h1,4,7,9H,2-3,5-6H2,(H,16,17)
InChIKeyCVGPBSHFOPTDQH-UHFFFAOYSA-N
XLogP2.80
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.80
H-Bond Donors ≤ 51
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-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine
CID 79117711
2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
CID 60839858
3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 114382042
2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid
CID 55067678
3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid
CID 65484775
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid
CID 82784726
3-(2,6-dichloro-N-cyclopropyl-4-nitroanilino)propanoic acid
CID 106891099
2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid
CID 43656320
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
N-(5-bromo-2-nitrophenyl)-N-ethylpiperidin-3-amine
CID 65343726

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid?
The IUPAC name of 3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid (CID 65341758) is 3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid?
The canonical SMILES for 3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid is O=C(O)CCN(c1cc(Br)ccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid?
The InChIKey is CVGPBSHFOPTDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-8-1-4-10(15(18)19)11(7-8)14(9-2-3-9)6-5-12(16)17/h1,4,7,9H,2-3,5-6H2,(H,16,17).
What are the key properties of 3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid?
3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid has a molecular weight of 329.15 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid is sourced from PubChem (CID 65341758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).