4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile

C18H14BrClN2O3 — CID 91092291

IUPAC4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(Cl)ccc2C(c2cc(Br)c(OC)c(OC)c2)C1C#N
InChIInChI=1S/C18H14BrClN2O3/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(20)7-14(11)25-18(22)12(16)8-21/h3-7,12,16,22H,1-2H3/b22-18-
InChIKeyGAEVYNRJPYDETQ-PYCFMQQDSA-N
MW421.68 g/mol
LogP4.76
Rot. Bonds3

About 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile

4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile (PubChem CID 91092291) has the molecular formula C18H14BrClN2O3 and a molecular weight of 421.68 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile
PubChem CID91092291
Molecular FormulaC18H14BrClN2O3
Molecular Weight421.68 g/mol
Exact Mass419.99
IUPAC Name4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(Cl)ccc2C(c2cc(Br)c(OC)c(OC)c2)C1C#N
InChIInChI=1S/C18H14BrClN2O3/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(20)7-14(11)25-18(22)12(16)8-21/h3-7,12,16,22H,1-2H3/b22-18-
InChIKeyGAEVYNRJPYDETQ-PYCFMQQDSA-N
XLogP4.76
TPSA75.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.68
LogP ≤ 54.76
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

7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91485763
4-(3-bromo-4,5-dimethoxyphenyl)-7-(ethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91436368
4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile
CID 123396295
4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile
CID 91313764
4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile
CID 91364777
2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide
CID 91288235
4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 90828256
4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile
CID 90996621
4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91130293
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662
4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 91133130
N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide
CID 10205969

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile (CID 91092291) is 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(Cl)ccc2C(c2cc(Br)c(OC)c(OC)c2)C1C#N.
What is the InChIKey of 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is GAEVYNRJPYDETQ-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H14BrClN2O3/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(20)7-14(11)25-18(22)12(16)8-21/h3-7,12,16,22H,1-2H3/b22-18-.
What are the key properties of 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile?
4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 421.68 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 91092291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).