3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid

C21H14N4O4 — CID 91549987

IUPAC3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid
SMILESCC1=NC(c2ccc([N+](=O)[O-])cc2)=C(C#N)C(c2cccc(C(=O)O)c2)C1C#N
InChIInChI=1S/C21H14N4O4/c1-12-17(10-22)19(14-3-2-4-15(9-14)21(26)27)18(11-23)20(24-12)13-5-7-16(8-6-13)25(28)29/h2-9,17,19H,1H3,(H,26,27)
InChIKeyXNXRYYWTEBEOSV-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.93
Rot. Bonds4

About 3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid

3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid (PubChem CID 91549987) has the molecular formula C21H14N4O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid
PubChem CID91549987
Molecular FormulaC21H14N4O4
Molecular Weight386.37 g/mol
Exact Mass386.10
IUPAC Name3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid
SMILESCC1=NC(c2ccc([N+](=O)[O-])cc2)=C(C#N)C(c2cccc(C(=O)O)c2)C1C#N
InChIInChI=1S/C21H14N4O4/c1-12-17(10-22)19(14-3-2-4-15(9-14)21(26)27)18(11-23)20(24-12)13-5-7-16(8-6-13)25(28)29/h2-9,17,19H,1H3,(H,26,27)
InChIKeyXNXRYYWTEBEOSV-UHFFFAOYSA-N
XLogP3.93
TPSA140.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-methylbenzoic acid;2-(4-nitrophenyl)-1H-imidazole
CID 142953107
N-(6-amino-2-pyridinyl)-3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzamide
CID 90748739
3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide
CID 91112447
(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 744487
(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7458878
2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7458714
3-(2-methyl-5-nitrophenyl)benzoic acid
CID 82039488
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560637
methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 134876100
3-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218380
3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid?
The IUPAC name of 3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid (CID 91549987) is 3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid.
What is the SMILES notation for 3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid?
The canonical SMILES for 3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid is CC1=NC(c2ccc([N+](=O)[O-])cc2)=C(C#N)C(c2cccc(C(=O)O)c2)C1C#N.
What is the InChIKey of 3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid?
The InChIKey is XNXRYYWTEBEOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4/c1-12-17(10-22)19(14-3-2-4-15(9-14)21(26)27)18(11-23)20(24-12)13-5-7-16(8-6-13)25(28)29/h2-9,17,19H,1H3,(H,26,27).
What are the key properties of 3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid?
3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid has a molecular weight of 386.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid is sourced from PubChem (CID 91549987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).