N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide

C17H14N4O3 — CID 26727779

IUPACN-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide
SMILESN#Cc1cccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H14N4O3/c18-10-11-2-1-3-14(8-11)20-17(22)12-4-7-15(19-13-5-6-13)16(9-12)21(23)24/h1-4,7-9,13,19H,5-6H2,(H,20,22)
InChIKeyXSCJEVJXPXPEBK-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.29
Rot. Bonds5

About N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide

N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide (PubChem CID 26727779) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide
PubChem CID26727779
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC NameN-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide
SMILESN#Cc1cccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H14N4O3/c18-10-11-2-1-3-14(8-11)20-17(22)12-4-7-15(19-13-5-6-13)16(9-12)21(23)24/h1-4,7-9,13,19H,5-6H2,(H,20,22)
InChIKeyXSCJEVJXPXPEBK-UHFFFAOYSA-N
XLogP3.29
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199
4-(cyclohexylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2948532
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide
CID 46413061
4-(cyclopropylamino)-N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 55797008
4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
CID 9147384
3-(4-acetyl-2-nitroanilino)benzonitrile
CID 9283379
4-(cyclopropylamino)-3-nitro-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55612859
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
4-(cyclopropylamino)-3-nitro-N-pyridin-2-ylbenzamide
CID 17405597
4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide
CID 55348491

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide?
The IUPAC name of N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide (CID 26727779) is N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide?
The canonical SMILES for N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide is N#Cc1cccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide?
The InChIKey is XSCJEVJXPXPEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c18-10-11-2-1-3-14(8-11)20-17(22)12-4-7-15(19-13-5-6-13)16(9-12)21(23)24/h1-4,7-9,13,19H,5-6H2,(H,20,22).
What are the key properties of N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide?
N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide has a molecular weight of 322.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide is sourced from PubChem (CID 26727779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).