(3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate

C17H15ClN2O5 — CID 1310126

IUPAC(3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCc1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl
InChIInChI=1S/C17H15ClN2O5/c18-14-6-1-2-7-15(14)19-16(21)8-9-17(22)25-11-12-4-3-5-13(10-12)20(23)24/h1-7,10H,8-9,11H2,(H,19,21)
InChIKeyKNCSPSWBEOIQKI-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.71
Rot. Bonds7

About (3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate

(3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate (PubChem CID 1310126) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate
PubChem CID1310126
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name(3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCc1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl
InChIInChI=1S/C17H15ClN2O5/c18-14-6-1-2-7-15(14)19-16(21)8-9-17(22)25-11-12-4-3-5-13(10-12)20(23)24/h1-7,10H,8-9,11H2,(H,19,21)
InChIKeyKNCSPSWBEOIQKI-UHFFFAOYSA-N
XLogP3.71
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate
CID 3905200
(3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate
CID 3622585
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
[4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 126179278
(3-nitrophenyl)methyl 2-(2,4-dichlorophenyl)acetate
CID 4165580
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
CID 126186422
2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4925458
(3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate
CID 23913437
2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781625
[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037855
[2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110942

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate?
The IUPAC name of (3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate (CID 1310126) is (3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate.
What is the SMILES notation for (3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate?
The canonical SMILES for (3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate is O=C(CCC(=O)OCc1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl.
What is the InChIKey of (3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate?
The InChIKey is KNCSPSWBEOIQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c18-14-6-1-2-7-15(14)19-16(21)8-9-17(22)25-11-12-4-3-5-13(10-12)20(23)24/h1-7,10H,8-9,11H2,(H,19,21).
What are the key properties of (3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate?
(3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate has a molecular weight of 362.77 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate is sourced from PubChem (CID 1310126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).