N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide

C18H18N2O3 — CID 86956169

IUPACN-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide
SMILESCC1CC1C(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-12-10-16(12)17(13-6-3-2-4-7-13)19-18(21)14-8-5-9-15(11-14)20(22)23/h2-9,11-12,16-17H,10H2,1H3,(H,19,21)
InChIKeyCHFDFRWYHXMAFL-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.72
Rot. Bonds5

About N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide

N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide (PubChem CID 86956169) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide
PubChem CID86956169
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide
SMILESCC1CC1C(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-12-10-16(12)17(13-6-3-2-4-7-13)19-18(21)14-8-5-9-15(11-14)20(22)23/h2-9,11-12,16-17H,10H2,1H3,(H,19,21)
InChIKeyCHFDFRWYHXMAFL-UHFFFAOYSA-N
XLogP3.72
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.72
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

methyl 3-[[(2-methylcyclopropyl)-phenylmethyl]carbamoyl]benzoate
CID 86956101
3-methoxy-N-[(2-methylcyclopropyl)-phenylmethyl]-4-nitrobenzamide
CID 86956199
3-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzamide
CID 86956050
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641
2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
4-(difluoromethylsulfonyl)-N-[(2-methylcyclopropyl)-phenylmethyl]benzamide
CID 86956089
N-[(R)-furan-2-yl(phenyl)methyl]-3-nitrobenzamide
CID 8928120

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide?
The IUPAC name of N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide (CID 86956169) is N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide?
The canonical SMILES for N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide is CC1CC1C(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide?
The InChIKey is CHFDFRWYHXMAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12-10-16(12)17(13-6-3-2-4-7-13)19-18(21)14-8-5-9-15(11-14)20(22)23/h2-9,11-12,16-17H,10H2,1H3,(H,19,21).
What are the key properties of N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide?
N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide has a molecular weight of 310.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide is sourced from PubChem (CID 86956169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).