N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide

C11H11ClN2O3 — CID 90019905

IUPACN-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C11H11ClN2O3/c12-9-4-1-7(5-10(9)14(16)17)6-13-11(15)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,13,15)
InChIKeyXVAWZSXVZNPEHF-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.27
Rot. Bonds4

About N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide

N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide (PubChem CID 90019905) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
PubChem CID90019905
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C11H11ClN2O3/c12-9-4-1-7(5-10(9)14(16)17)6-13-11(15)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,13,15)
InChIKeyXVAWZSXVZNPEHF-UHFFFAOYSA-N
XLogP2.27
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[[4-chloro-3-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479328
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 66765017
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 78943672
N-[(4-chloro-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295798
2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852557
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide
CID 156697488
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115603094
2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615287
N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine
CID 82725055

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide (CID 90019905) is N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide is O=C(NCc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide?
The InChIKey is XVAWZSXVZNPEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c12-9-4-1-7(5-10(9)14(16)17)6-13-11(15)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,13,15).
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide?
N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide has a molecular weight of 254.67 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide is sourced from PubChem (CID 90019905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).