4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid

C12H14ClN3O5 — CID 107812000

IUPAC4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClN3O5/c1-15(6-2-3-11(17)18)12(19)14-8-4-5-9(13)10(7-8)16(20)21/h4-5,7H,2-3,6H2,1H3,(H,14,19)(H,17,18)
InChIKeyXWMGLXDZAXVGJB-UHFFFAOYSA-N
MW315.71 g/mol
LogP2.58
Rot. Bonds6

About 4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid

4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid (PubChem CID 107812000) has the molecular formula C12H14ClN3O5 and a molecular weight of 315.71 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid
PubChem CID107812000
Molecular FormulaC12H14ClN3O5
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC Name4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClN3O5/c1-15(6-2-3-11(17)18)12(19)14-8-4-5-9(13)10(7-8)16(20)21/h4-5,7H,2-3,6H2,1H3,(H,14,19)(H,17,18)
InChIKeyXWMGLXDZAXVGJB-UHFFFAOYSA-N
XLogP2.58
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 52.58
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

3-(4-chloro-3-nitrophenyl)-1-(2-methoxyethyl)-1-methylurea
CID 47324672
3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859060
N'-(4-chloro-3-nitrophenyl)-N-[3-(dimethylamino)propyl]oxamide
CID 108512751
3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide
CID 108806818
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
3-(4-chloro-3-nitroanilino)propanoic acid
CID 82096160
4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107335402
4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid
CID 115378583
N-(4-chloro-3-nitrophenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 110880656
3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641
2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 114230397

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid (CID 107812000) is 4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid?
The InChIKey is XWMGLXDZAXVGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O5/c1-15(6-2-3-11(17)18)12(19)14-8-4-5-9(13)10(7-8)16(20)21/h4-5,7H,2-3,6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid?
4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid has a molecular weight of 315.71 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 107812000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).