N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide

C16H10N4O3 — CID 175232019

IUPACN-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H10N4O3/c1-10-3-2-4-11(5-10)16(21)19-14-6-12(8-17)13(9-18)7-15(14)20(22)23/h2-7H,1H3,(H,19,21)
InChIKeyFJSFPMHBLKUOSW-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.90
Rot. Bonds3

About N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide

N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide (PubChem CID 175232019) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide
PubChem CID175232019
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC NameN-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H10N4O3/c1-10-3-2-4-11(5-10)16(21)19-14-6-12(8-17)13(9-18)7-15(14)20(22)23/h2-7H,1H3,(H,19,21)
InChIKeyFJSFPMHBLKUOSW-UHFFFAOYSA-N
XLogP2.90
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
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

N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide
CID 5152612
1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
CID 628714
N-(2-cyanophenyl)-4-methyl-3-nitrobenzamide
CID 24710737
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277
4-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 9341535
4-iodo-N-(5-methyl-2-nitrophenyl)benzamide
CID 115912666
3-N-(2-cyanophenyl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056947
2-[(3-methylbenzoyl)amino]-N-(2-methyl-5-nitrophenyl)benzamide
CID 78794488
4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 5296799
N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide
CID 1263266
3,4-dimethoxy-N-(4-methyl-2-nitrophenyl)benzamide
CID 5110983

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide?
The IUPAC name of N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide (CID 175232019) is N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide.
What is the SMILES notation for N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide?
The canonical SMILES for N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide is Cc1cccc(C(=O)Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide?
The InChIKey is FJSFPMHBLKUOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3/c1-10-3-2-4-11(5-10)16(21)19-14-6-12(8-17)13(9-18)7-15(14)20(22)23/h2-7H,1H3,(H,19,21).
What are the key properties of N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide?
N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide has a molecular weight of 306.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide is sourced from PubChem (CID 175232019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).