aniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid

C20H18BrN3O4 — CID 21184630

IUPACaniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid
SMILESNc1ccccc1.O=C(Nc1ccc(C(=O)O)cc1O)Nc1ccccc1Br
InChIInChI=1S/C14H11BrN2O4.C6H7N/c15-9-3-1-2-4-10(9)16-14(21)17-11-6-5-8(13(19)20)7-12(11)18;7-6-4-2-1-3-5-6/h1-7,18H,(H,19,20)(H2,16,17,21);1-5H,7H2
InChIKeyHCCOZLPEWKCHJI-UHFFFAOYSA-N
MW444.29 g/mol
LogP4.77
Rot. Bonds3

About aniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid

aniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid (PubChem CID 21184630) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is aniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Nameaniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid
PubChem CID21184630
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Nameaniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid
SMILESNc1ccccc1.O=C(Nc1ccc(C(=O)O)cc1O)Nc1ccccc1Br
InChIInChI=1S/C14H11BrN2O4.C6H7N/c15-9-3-1-2-4-10(9)16-14(21)17-11-6-5-8(13(19)20)7-12(11)18;7-6-4-2-1-3-5-6/h1-7,18H,(H,19,20)(H2,16,17,21);1-5H,7H2
InChIKeyHCCOZLPEWKCHJI-UHFFFAOYSA-N
XLogP4.77
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-3-(4-fluoro-2-hydroxyphenyl)urea
CID 22011338
3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid
CID 60825032
N-(2-bromophenyl)-3-hydroxy-4-iodobenzamide
CID 104627291
4-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxybenzoic acid
CID 81457285
3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid
CID 107813567
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
CID 55024977
1-(2-bromophenyl)-3-(2,4-difluorophenyl)urea
CID 27138045
4-(2-chloropropanoylamino)-3-hydroxybenzoic acid
CID 108744195
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181802
3-hydroxy-4-(3-phenylpropanoylamino)benzoic acid
CID 60826360
3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid
CID 113485748

Frequently Asked Questions

What is the IUPAC name of aniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid?
The IUPAC name of aniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid (CID 21184630) is aniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid.
What is the SMILES notation for aniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid?
The canonical SMILES for aniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid is Nc1ccccc1.O=C(Nc1ccc(C(=O)O)cc1O)Nc1ccccc1Br.
What is the InChIKey of aniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid?
The InChIKey is HCCOZLPEWKCHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O4.C6H7N/c15-9-3-1-2-4-10(9)16-14(21)17-11-6-5-8(13(19)20)7-12(11)18;7-6-4-2-1-3-5-6/h1-7,18H,(H,19,20)(H2,16,17,21);1-5H,7H2.
What are the key properties of aniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid?
aniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid has a molecular weight of 444.29 g/mol, XLogP of 4.77, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;4-[(2-bromophenyl)carbamoylamino]-3-hydroxybenzoic acid is sourced from PubChem (CID 21184630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).