4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile

C19H15FN4O — CID 90828256

IUPAC4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N(C)C)ccc2C(c2ccc(F)c(C#N)c2)C1C#N
InChIInChI=1S/C19H15FN4O/c1-24(2)13-4-5-14-17(8-13)25-19(23)15(10-22)18(14)11-3-6-16(20)12(7-11)9-21/h3-8,15,18,23H,1-2H3/b23-19-
InChIKeyBZGRPLOVVMCMHF-NMWGTECJSA-N
MW334.35 g/mol
LogP3.40
Rot. Bonds2

About 4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile

4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile (PubChem CID 90828256) has the molecular formula C19H15FN4O and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
PubChem CID90828256
Molecular FormulaC19H15FN4O
Molecular Weight334.35 g/mol
Exact Mass334.12
IUPAC Name4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N(C)C)ccc2C(c2ccc(F)c(C#N)c2)C1C#N
InChIInChI=1S/C19H15FN4O/c1-24(2)13-4-5-14-17(8-13)25-19(23)15(10-22)18(14)11-3-6-16(20)12(7-11)9-21/h3-8,15,18,23H,1-2H3/b23-19-
InChIKeyBZGRPLOVVMCMHF-NMWGTECJSA-N
XLogP3.40
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91130293
7-(dimethylamino)-2-imino-4-[3-(methylamino)phenyl]-3,4-dihydrochromene-3-carbonitrile
CID 91569110
7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile
CID 91390731
7-(dimethylamino)-2-imino-4-(6-methyl-3-pyridinyl)-3,4-dihydrochromene-3-carbonitrile
CID 91035780
4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91279141
7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91485763
2-amino-4-(2,6-difluorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 16762776
7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile
CID 11244960
4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile
CID 91312375
2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile
CID 54373934
2-amino-7-(dimethylamino)-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 2844718
2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile
CID 91564092

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile (CID 90828256) is 4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(N(C)C)ccc2C(c2ccc(F)c(C#N)c2)C1C#N.
What is the InChIKey of 4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is BZGRPLOVVMCMHF-NMWGTECJSA-N. The full InChI is InChI=1S/C19H15FN4O/c1-24(2)13-4-5-14-17(8-13)25-19(23)15(10-22)18(14)11-3-6-16(20)12(7-11)9-21/h3-8,15,18,23H,1-2H3/b23-19-.
What are the key properties of 4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 334.35 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 90828256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).