N-[(3-nitrophenyl)methyl]butanamide

C11H14N2O3 — CID 47450320

IUPACN-[(3-nitrophenyl)methyl]butanamide
SMILESCCCC(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/c1-2-4-11(14)12-8-9-5-3-6-10(7-9)13(15)16/h3,5-7H,2,4,8H2,1H3,(H,12,14)
InChIKeyCDPXTRJLRZAFKJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.01
Rot. Bonds5

About N-[(3-nitrophenyl)methyl]butanamide

N-[(3-nitrophenyl)methyl]butanamide (PubChem CID 47450320) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]butanamide
PubChem CID47450320
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC NameN-[(3-nitrophenyl)methyl]butanamide
SMILESCCCC(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/c1-2-4-11(14)12-8-9-5-3-6-10(7-9)13(15)16/h3,5-7H,2,4,8H2,1H3,(H,12,14)
InChIKeyCDPXTRJLRZAFKJ-UHFFFAOYSA-N
XLogP2.01
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.01
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

4-hydroxy-N-[(3-nitrophenyl)methyl]butanamide
CID 79192767
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79270880
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
N-[(3-nitrophenyl)methyl]but-2-enamide
CID 78978970
2-(cyclopropylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62505597
(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide
CID 94460302
1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea
CID 110908555
2-(aminomethyl)-N-[(3-nitrophenyl)methyl]pentanamide
CID 65227942

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]butanamide?
The IUPAC name of N-[(3-nitrophenyl)methyl]butanamide (CID 47450320) is N-[(3-nitrophenyl)methyl]butanamide.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]butanamide?
The canonical SMILES for N-[(3-nitrophenyl)methyl]butanamide is CCCC(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]butanamide?
The InChIKey is CDPXTRJLRZAFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-2-4-11(14)12-8-9-5-3-6-10(7-9)13(15)16/h3,5-7H,2,4,8H2,1H3,(H,12,14).
What are the key properties of N-[(3-nitrophenyl)methyl]butanamide?
N-[(3-nitrophenyl)methyl]butanamide has a molecular weight of 222.24 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]butanamide is sourced from PubChem (CID 47450320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).