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

C17H13FN2O2 — CID 90996621

IUPAC4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(OC)ccc2C(c2cccc(F)c2)C1C#N
InChIInChI=1S/C17H13FN2O2/c1-21-12-5-6-13-15(8-12)22-17(20)14(9-19)16(13)10-3-2-4-11(18)7-10/h2-8,14,16,20H,1H3/b20-17-
InChIKeyPNIOCULVDGGUBM-JZJYNLBNSA-N
MW296.30 g/mol
LogP3.48
Rot. Bonds2

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

4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile (PubChem CID 90996621) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile
PubChem CID90996621
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(OC)ccc2C(c2cccc(F)c2)C1C#N
InChIInChI=1S/C17H13FN2O2/c1-21-12-5-6-13-15(8-12)22-17(20)14(9-19)16(13)10-3-2-4-11(18)7-10/h2-8,14,16,20H,1H3/b20-17-
InChIKeyPNIOCULVDGGUBM-JZJYNLBNSA-N
XLogP3.48
TPSA66.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile
CID 91312375
7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile
CID 91390731
7-(dimethylamino)-2-imino-4-[3-(methylamino)phenyl]-3,4-dihydrochromene-3-carbonitrile
CID 91569110
4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91092291
4-[3,4-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91279141
4-(3-bromo-4,5-dimethoxyphenyl)-7-(ethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91436368
3-(aminomethyl)-5-(3-fluorophenyl)-8-methoxy-2-N-methyl-5H-chromeno[2,3-b]pyridine-2,4-diamine
CID 142908533
2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile
CID 54373934
4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile
CID 123396295
3-(2,5-dimethoxyphenyl)-4-(furan-2-yl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 91897939
5-(3-fluorophenyl)-7-methoxy-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine
CID 22767435
4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
CID 91934222

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile (CID 90996621) is 4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(OC)ccc2C(c2cccc(F)c2)C1C#N.
What is the InChIKey of 4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is PNIOCULVDGGUBM-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H13FN2O2/c1-21-12-5-6-13-15(8-12)22-17(20)14(9-19)16(13)10-3-2-4-11(18)7-10/h2-8,14,16,20H,1H3/b20-17-.
What are the key properties of 4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile?
4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 296.30 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 90996621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).