7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile

C16H12ClN3O — CID 90907255

IUPAC7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N)ccc2C(c2cccc(Cl)c2)C1C#N
InChIInChI=1S/C16H12ClN3O/c17-10-3-1-2-9(6-10)15-12-5-4-11(19)7-14(12)21-16(20)13(15)8-18/h1-7,13,15,20H,19H2/b20-16-
InChIKeyBSXKJAXSJZSLBM-SILNSSARSA-N
MW297.75 g/mol
LogP3.56
Rot. Bonds1

About 7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile

7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile (PubChem CID 90907255) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
PubChem CID90907255
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N)ccc2C(c2cccc(Cl)c2)C1C#N
InChIInChI=1S/C16H12ClN3O/c17-10-3-1-2-9(6-10)15-12-5-4-11(19)7-14(12)21-16(20)13(15)8-18/h1-7,13,15,20H,19H2/b20-16-
InChIKeyBSXKJAXSJZSLBM-SILNSSARSA-N
XLogP3.56
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(dimethylamino)-2-imino-4-[3-(methylamino)phenyl]-3,4-dihydrochromene-3-carbonitrile
CID 91569110
7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile
CID 91594197
4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile
CID 90996621
4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91092291
7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile
CID 91390731
4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 90828256
4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91130293
7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile
CID 11244960
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
2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile
CID 91564092
7-amino-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 123196516

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile (CID 90907255) is 7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(N)ccc2C(c2cccc(Cl)c2)C1C#N.
What is the InChIKey of 7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is BSXKJAXSJZSLBM-SILNSSARSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-10-3-1-2-9(6-10)15-12-5-4-11(19)7-14(12)21-16(20)13(15)8-18/h1-7,13,15,20H,19H2/b20-16-.
What are the key properties of 7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile?
7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 297.75 g/mol, XLogP of 3.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 90907255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).