4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid

C17H15ClN2O5 — CID 141008075

IUPAC4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid
SMILESCC(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C17H15ClN2O5/c1-10(8-11-4-2-3-5-15(11)20(24)25)16(21)19-14-9-12(17(22)23)6-7-13(14)18/h2-7,9-10H,8H2,1H3,(H,19,21)(H,22,23)
InChIKeyBVHFELHGJARWMW-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.76
Rot. Bonds6

About 4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid

4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid (PubChem CID 141008075) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is 4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid
PubChem CID141008075
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid
SMILESCC(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C17H15ClN2O5/c1-10(8-11-4-2-3-5-15(11)20(24)25)16(21)19-14-9-12(17(22)23)6-7-13(14)18/h2-7,9-10H,8H2,1H3,(H,19,21)(H,22,23)
InChIKeyBVHFELHGJARWMW-UHFFFAOYSA-N
XLogP3.76
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.76
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

4-chloro-3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141007973
4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62838559
4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid
CID 141007959
4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292132
4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292089
4-chloro-3-[(2-hydroxy-2-phenylacetyl)amino]benzoic acid
CID 43809174
N-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)acetamide
CID 62909951
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19306370
4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 28669329
4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63926936
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid (CID 141008075) is 4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid is CC(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid?
The InChIKey is BVHFELHGJARWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-10(8-11-4-2-3-5-15(11)20(24)25)16(21)19-14-9-12(17(22)23)6-7-13(14)18/h2-7,9-10H,8H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid?
4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid has a molecular weight of 362.77 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 141008075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).