3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid

C15H13BrN2O3 — CID 61189827

IUPAC3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2O3/c16-12-4-6-13(7-5-12)18-15(21)17-9-10-2-1-3-11(8-10)14(19)20/h1-8H,9H2,(H,19,20)(H2,17,18,21)
InChIKeyZNAKQYVRFRDJES-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.47
Rot. Bonds4

About 3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid

3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid (PubChem CID 61189827) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid
PubChem CID61189827
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2O3/c16-12-4-6-13(7-5-12)18-15(21)17-9-10-2-1-3-11(8-10)14(19)20/h1-8H,9H2,(H,19,20)(H2,17,18,21)
InChIKeyZNAKQYVRFRDJES-UHFFFAOYSA-N
XLogP3.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[(3-bromophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898790
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid
CID 108899454
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3775180
1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea
CID 108884917
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid
CID 60894951
1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea
CID 108898942
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid
CID 114388727

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid (CID 61189827) is 3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid is O=C(NCc1cccc(C(=O)O)c1)Nc1ccc(Br)cc1.
What is the InChIKey of 3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid?
The InChIKey is ZNAKQYVRFRDJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-12-4-6-13(7-5-12)18-15(21)17-9-10-2-1-3-11(8-10)14(19)20/h1-8H,9H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid?
3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid has a molecular weight of 349.18 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 61189827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).