3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid

C14H10Cl2N2O3 — CID 91682686

IUPAC3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccccc1)Nc1cc(C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C14H10Cl2N2O3/c15-10-6-8(13(19)20)7-11(12(10)16)18-14(21)17-9-4-2-1-3-5-9/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyFACFQMVDWUVHNH-UHFFFAOYSA-N
MW325.15 g/mol
LogP4.34
Rot. Bonds3

About 3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid

3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid (PubChem CID 91682686) has the molecular formula C14H10Cl2N2O3 and a molecular weight of 325.15 g/mol. Its IUPAC name is 3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid
PubChem CID91682686
Molecular FormulaC14H10Cl2N2O3
Molecular Weight325.15 g/mol
Exact Mass324.01
IUPAC Name3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccccc1)Nc1cc(C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C14H10Cl2N2O3/c15-10-6-8(13(19)20)7-11(12(10)16)18-14(21)17-9-4-2-1-3-5-9/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyFACFQMVDWUVHNH-UHFFFAOYSA-N
XLogP4.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(benzoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688333
methyl 4-chloro-3-(phenylcarbamoylamino)benzoate
CID 110423296
sodium 3,4,5-trichlorobenzoic acid
CID 155920302
1-[4-(2-chloroanilino)phenyl]-3-phenylurea
CID 112986938
3-amino-4,5-dichloro-N-phenylbenzamide
CID 61090142
1-phenyl-3-(2,3,5,6-tetrachloro-4-hydroxyphenyl)urea
CID 166984072
4-methyl-3-(phenylcarbamoylamino)benzamide
CID 110472244
N-[2-(phenylcarbamoylamino)phenyl]acetamide
CID 113093680
1-[2-(3-chlorobenzoyl)phenyl]-3-phenylurea
CID 4738250
3-[(2-chlorophenyl)methylcarbamoylamino]benzoic acid
CID 61192540
3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid
CID 82833189
3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride
CID 23205948

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid?
The IUPAC name of 3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid (CID 91682686) is 3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid is O=C(Nc1ccccc1)Nc1cc(C(=O)O)cc(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid?
The InChIKey is FACFQMVDWUVHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O3/c15-10-6-8(13(19)20)7-11(12(10)16)18-14(21)17-9-4-2-1-3-5-9/h1-7H,(H,19,20)(H2,17,18,21).
What are the key properties of 3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid?
3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid has a molecular weight of 325.15 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid is sourced from PubChem (CID 91682686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).