N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide

C21H21N3O3 — CID 11473943

IUPACN-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1c1ccccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O3/c22-12-13-23-21(25)20-11-4-3-10-19(20)18-9-2-1-8-17(18)15-6-5-7-16(14-15)24(26)27/h1-2,5-9,14,19-20H,3-4,10-11,13H2,(H,23,25)
InChIKeyVEWJKOPIMHIKFX-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.18
Rot. Bonds5

About N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide

N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 11473943) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide
PubChem CID11473943
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1c1ccccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O3/c22-12-13-23-21(25)20-11-4-3-10-19(20)18-9-2-1-8-17(18)15-6-5-7-16(14-15)24(26)27/h1-2,5-9,14,19-20H,3-4,10-11,13H2,(H,23,25)
InChIKeyVEWJKOPIMHIKFX-UHFFFAOYSA-N
XLogP4.18
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide (CID 11473943) is N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide is N#CCNC(=O)C1CCCCC1c1ccccc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is VEWJKOPIMHIKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c22-12-13-23-21(25)20-11-4-3-10-19(20)18-9-2-1-8-17(18)15-6-5-7-16(14-15)24(26)27/h1-2,5-9,14,19-20H,3-4,10-11,13H2,(H,23,25).
What are the key properties of N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide?
N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11473943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).