(2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile

C18H10BrClN2O — CID 6160888

IUPAC(2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile
SMILESN#C/C(=C1/C=C(Br)/C(=N\O)C=C1Cl)c1cccc2ccccc12
InChIInChI=1S/C18H10BrClN2O/c19-16-8-14(17(20)9-18(16)22-23)15(10-21)13-7-3-5-11-4-1-2-6-12(11)13/h1-9,23H/b15-14+,22-18-
InChIKeyBJDKZONPNOGIEO-CESFLCHSSA-N
MW385.65 g/mol
LogP5.36
Rot. Bonds1

About (2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile

(2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile (PubChem CID 6160888) has the molecular formula C18H10BrClN2O and a molecular weight of 385.65 g/mol. Its IUPAC name is (2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile
PubChem CID6160888
Molecular FormulaC18H10BrClN2O
Molecular Weight385.65 g/mol
Exact Mass383.97
IUPAC Name(2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile
SMILESN#C/C(=C1/C=C(Br)/C(=N\O)C=C1Cl)c1cccc2ccccc12
InChIInChI=1S/C18H10BrClN2O/c19-16-8-14(17(20)9-18(16)22-23)15(10-21)13-7-3-5-11-4-1-2-6-12(11)13/h1-9,23H/b15-14+,22-18-
InChIKeyBJDKZONPNOGIEO-CESFLCHSSA-N
XLogP5.36
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.65
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile
CID 76922351
2-chloro-2,2-difluoro-1-naphthalen-1-ylethanone
CID 91636167
N-(dinaphthalen-1-ylmethylidene)hydroxylamine
CID 88653107
(Z)-3-(4-chlorophenyl)-2-naphthalen-1-ylprop-2-enenitrile
CID 6073171
(1Z)-N-phenyldiazenylnaphthalene-1-carboximidoyl cyanide
CID 14612181
CID 102208465
CID 102208465
naphthalene-1-carbonyl iodide
CID 87393513
(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-naphthalen-1-ylprop-2-enenitrile
CID 68582287
2-chlorobenzoic acid;naphthalene-1-carboxylic acid
CID 67612368
(4,5-dibromothiophen-2-yl)-naphthalen-1-ylmethanone
CID 80532446
N-(1-naphthalen-1-yl-3-phenylprop-2-ynylidene)hydroxylamine
CID 175354087
(2,5-dichlorophenyl)-naphthalen-1-ylmethanone
CID 43167267

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile?
The IUPAC name of (2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile (CID 6160888) is (2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile.
What is the SMILES notation for (2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile?
The canonical SMILES for (2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile is N#C/C(=C1/C=C(Br)/C(=N\O)C=C1Cl)c1cccc2ccccc12.
What is the InChIKey of (2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile?
The InChIKey is BJDKZONPNOGIEO-CESFLCHSSA-N. The full InChI is InChI=1S/C18H10BrClN2O/c19-16-8-14(17(20)9-18(16)22-23)15(10-21)13-7-3-5-11-4-1-2-6-12(11)13/h1-9,23H/b15-14+,22-18-.
What are the key properties of (2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile?
(2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile has a molecular weight of 385.65 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile is sourced from PubChem (CID 6160888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).