2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid

C16H14ClN3O5 — CID 10713775

IUPAC2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H14ClN3O5/c17-12-2-1-3-13(8-12)18-16(23)19(10-15(21)22)9-11-4-6-14(7-5-11)20(24)25/h1-8H,9-10H2,(H,18,23)(H,21,22)
InChIKeyJJVIECWAWAEUDM-UHFFFAOYSA-N
MW363.76 g/mol
LogP3.37
Rot. Bonds6

About 2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid

2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid (PubChem CID 10713775) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid
PubChem CID10713775
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Name2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H14ClN3O5/c17-12-2-1-3-13(8-12)18-16(23)19(10-15(21)22)9-11-4-6-14(7-5-11)20(24)25/h1-8H,9-10H2,(H,18,23)(H,21,22)
InChIKeyJJVIECWAWAEUDM-UHFFFAOYSA-N
XLogP3.37
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 53.37
H-Bond Donors ≤ 52
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

2-[(3-chlorophenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258723
N-(3-chlorophenyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 773409
2-[(2-amino-2-oxoethyl)-[(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 107435187
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)phenyl]urea
CID 16760870
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid
CID 63646129
N-(3-fluorophenyl)-2-[methyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 9250556
1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea
CID 47815545
amino-[(3-chlorophenyl)carbamoyl]carbamic acid
CID 69123745
3-(3-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 27871674
2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16778187
2-[acetyl-[(4-methylphenyl)methyl]amino]-N-(3-chlorophenyl)acetamide
CID 113161859

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid (CID 10713775) is 2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid is O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid?
The InChIKey is JJVIECWAWAEUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c17-12-2-1-3-13(8-12)18-16(23)19(10-15(21)22)9-11-4-6-14(7-5-11)20(24)25/h1-8H,9-10H2,(H,18,23)(H,21,22).
What are the key properties of 2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid?
2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid has a molecular weight of 363.76 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 10713775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).