7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile

C20H14ClN3O — CID 11244960

IUPAC7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc3c(N)cccc23)C(c2ccc(Cl)cc2)C1C#N
InChIInChI=1S/C20H14ClN3O/c21-12-6-4-11(5-7-12)18-15-9-8-13-14(2-1-3-17(13)23)19(15)25-20(24)16(18)10-22/h1-9,16,18,24H,23H2/b24-20-
InChIKeyHMGMUENLFWVGFC-GFMRDNFCSA-N
MW347.81 g/mol
LogP4.72
Rot. Bonds1

About 7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile

7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile (PubChem CID 11244960) has the molecular formula C20H14ClN3O and a molecular weight of 347.81 g/mol. Its IUPAC name is 7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile
PubChem CID11244960
Molecular FormulaC20H14ClN3O
Molecular Weight347.81 g/mol
Exact Mass347.08
IUPAC Name7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc3c(N)cccc23)C(c2ccc(Cl)cc2)C1C#N
InChIInChI=1S/C20H14ClN3O/c21-12-6-4-11(5-7-12)18-15-9-8-13-14(2-1-3-17(13)23)19(15)25-20(24)16(18)10-22/h1-9,16,18,24H,23H2/b24-20-
InChIKeyHMGMUENLFWVGFC-GFMRDNFCSA-N
XLogP4.72
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 54.72
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-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 90907255
2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile
CID 54373934
4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91092291
7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile
CID 91594197
4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91130293
4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 90828256
4-(5-cyano-3-pyridinyl)-2-imino-4,9-dihydro-3H-pyrano[3,2-g]indole-3-carbonitrile
CID 91317473
2-amino-6-chloro-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 134876103
6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile
CID 175687415
7-(dimethylamino)-2-imino-4-[3-(methylamino)phenyl]-3,4-dihydrochromene-3-carbonitrile
CID 91569110
7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91485763
2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide
CID 91288235

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile?
The IUPAC name of 7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile (CID 11244960) is 7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile?
The canonical SMILES for 7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile is [H]/N=C1\Oc2c(ccc3c(N)cccc23)C(c2ccc(Cl)cc2)C1C#N.
What is the InChIKey of 7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile?
The InChIKey is HMGMUENLFWVGFC-GFMRDNFCSA-N. The full InChI is InChI=1S/C20H14ClN3O/c21-12-6-4-11(5-7-12)18-15-9-8-13-14(2-1-3-17(13)23)19(15)25-20(24)16(18)10-22/h1-9,16,18,24H,23H2/b24-20-.
What are the key properties of 7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile?
7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile has a molecular weight of 347.81 g/mol, XLogP of 4.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 11244960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).