ethane;2-nitro-N-(3-propylphenyl)benzamide

C20H28N2O3 — CID 90843010

IUPACethane;2-nitro-N-(3-propylphenyl)benzamide
SMILESCC.CC.CCCc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O3.2C2H6/c1-2-6-12-7-5-8-13(11-12)17-16(19)14-9-3-4-10-15(14)18(20)21;2*1-2/h3-5,7-11H,2,6H2,1H3,(H,17,19);2*1-2H3
InChIKeySFASDIQCLVQNQW-UHFFFAOYSA-N
MW344.46 g/mol
LogP5.85
Rot. Bonds5

About ethane;2-nitro-N-(3-propylphenyl)benzamide

ethane;2-nitro-N-(3-propylphenyl)benzamide (PubChem CID 90843010) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is ethane;2-nitro-N-(3-propylphenyl)benzamide.

Molecular Properties

Compound Nameethane;2-nitro-N-(3-propylphenyl)benzamide
PubChem CID90843010
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nameethane;2-nitro-N-(3-propylphenyl)benzamide
SMILESCC.CC.CCCc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O3.2C2H6/c1-2-6-12-7-5-8-13(11-12)17-16(19)14-9-3-4-10-15(14)18(20)21;2*1-2/h3-5,7-11H,2,6H2,1H3,(H,17,19);2*1-2H3
InChIKeySFASDIQCLVQNQW-UHFFFAOYSA-N
XLogP5.85
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 55.85
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-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide
CID 43912124
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
N-(3-ethylphenyl)-2-hydroxy-3-nitrobenzamide
CID 102740871
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide
CID 43068636
2-nitro-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142104
2-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 17085980
2-nitro-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154668
N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide
CID 20646964
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
CID 55859459
2-nitro-N-pyridin-4-ylbenzamide
CID 766646
N-(3-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 803481

Frequently Asked Questions

What is the IUPAC name of ethane;2-nitro-N-(3-propylphenyl)benzamide?
The IUPAC name of ethane;2-nitro-N-(3-propylphenyl)benzamide (CID 90843010) is ethane;2-nitro-N-(3-propylphenyl)benzamide.
What is the SMILES notation for ethane;2-nitro-N-(3-propylphenyl)benzamide?
The canonical SMILES for ethane;2-nitro-N-(3-propylphenyl)benzamide is CC.CC.CCCc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of ethane;2-nitro-N-(3-propylphenyl)benzamide?
The InChIKey is SFASDIQCLVQNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.2C2H6/c1-2-6-12-7-5-8-13(11-12)17-16(19)14-9-3-4-10-15(14)18(20)21;2*1-2/h3-5,7-11H,2,6H2,1H3,(H,17,19);2*1-2H3.
What are the key properties of ethane;2-nitro-N-(3-propylphenyl)benzamide?
ethane;2-nitro-N-(3-propylphenyl)benzamide has a molecular weight of 344.46 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-nitro-N-(3-propylphenyl)benzamide is sourced from PubChem (CID 90843010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).