4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide

C18H18ClN3O4 — CID 1369299

IUPAC4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide
SMILESCC(C)CNC(=O)c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18ClN3O4/c1-11(2)10-20-17(23)12-4-3-5-14(8-12)21-18(24)13-6-7-15(19)16(9-13)22(25)26/h3-9,11H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyYRPHEWXWDWKTSL-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.89
Rot. Bonds6

About 4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide

4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide (PubChem CID 1369299) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide
PubChem CID1369299
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide
SMILESCC(C)CNC(=O)c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18ClN3O4/c1-11(2)10-20-17(23)12-4-3-5-14(8-12)21-18(24)13-6-7-15(19)16(9-13)22(25)26/h3-9,11H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyYRPHEWXWDWKTSL-UHFFFAOYSA-N
XLogP3.89
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide (CID 1369299) is 4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide is CC(C)CNC(=O)c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide?
The InChIKey is YRPHEWXWDWKTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-11(2)10-20-17(23)12-4-3-5-14(8-12)21-18(24)13-6-7-15(19)16(9-13)22(25)26/h3-9,11H,10H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide?
4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide has a molecular weight of 375.81 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 1369299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).