2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid

C19H15BrN2O8 — CID 171978455

IUPAC2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid
SMILESCc1ccc(N(C(=O)CCC(=O)O)C(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C19H15BrN2O8/c1-10-5-6-13(12(20)9-10)21(15(23)7-8-16(24)25)18(26)17-11(19(27)28)3-2-4-14(17)22(29)30/h2-6,9H,7-8H2,1H3,(H,24,25)(H,27,28)
InChIKeyKLJOZVDEDGSMBA-UHFFFAOYSA-N
MW479.24 g/mol
LogP3.40
Rot. Bonds7

About 2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid

2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid (PubChem CID 171978455) has the molecular formula C19H15BrN2O8 and a molecular weight of 479.24 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid
PubChem CID171978455
Molecular FormulaC19H15BrN2O8
Molecular Weight479.24 g/mol
Exact Mass478.00
IUPAC Name2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid
SMILESCc1ccc(N(C(=O)CCC(=O)O)C(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C19H15BrN2O8/c1-10-5-6-13(12(20)9-10)21(15(23)7-8-16(24)25)18(26)17-11(19(27)28)3-2-4-14(17)22(29)30/h2-6,9H,7-8H2,1H3,(H,24,25)(H,27,28)
InChIKeyKLJOZVDEDGSMBA-UHFFFAOYSA-N
XLogP3.40
TPSA155.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.24
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid (CID 171978455) is 2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid is Cc1ccc(N(C(=O)CCC(=O)O)C(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid?
The InChIKey is KLJOZVDEDGSMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O8/c1-10-5-6-13(12(20)9-10)21(15(23)7-8-16(24)25)18(26)17-11(19(27)28)3-2-4-14(17)22(29)30/h2-6,9H,7-8H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid?
2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid has a molecular weight of 479.24 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid is sourced from PubChem (CID 171978455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).