(NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine

C17H14N2O2 — CID 135607961

IUPAC(NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine
SMILESCOc1ccc(/C(=N\O)c2nccc3ccccc23)cc1
InChIInChI=1S/C17H14N2O2/c1-21-14-8-6-13(7-9-14)16(19-20)17-15-5-3-2-4-12(15)10-11-18-17/h2-11,20H,1H3/b19-16+
InChIKeyNLJBSADEFQWDLJ-KNTRCKAVSA-N
MW278.31 g/mol
LogP3.47
Rot. Bonds3

About (NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine

(NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine (PubChem CID 135607961) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine
PubChem CID135607961
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine
SMILESCOc1ccc(/C(=N\O)c2nccc3ccccc23)cc1
InChIInChI=1S/C17H14N2O2/c1-21-14-8-6-13(7-9-14)16(19-20)17-15-5-3-2-4-12(15)10-11-18-17/h2-11,20H,1H3/b19-16+
InChIKeyNLJBSADEFQWDLJ-KNTRCKAVSA-N
XLogP3.47
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

isoquinolin-1-yl-(4-methoxyphenyl)methanone
CID 693112
N-[(R)-(4-methoxyphenyl)-phenylmethyl]isoquinoline-1-carboxamide
CID 52786837
isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone
CID 102334723
1-isoquinolin-1-yl-N-(4-methylpiperazin-1-yl)-1-phenylmethanimine
CID 23763981
isoquinolin-1-yl-(4-methoxyphenyl)methanol
CID 4211286
(NE)-N-[(2,6-dichlorophenyl)-(4-methoxyphenyl)methylidene]hydroxylamine
CID 10957418
(NZ)-N-[(4-methoxyphenyl)-(4-octoxyphenyl)methylidene]hydroxylamine
CID 6087643
(NE)-N-[(6-methoxynaphthalen-2-yl)-(6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine
CID 142403341
N-[1-(2,4-dimethoxyphenyl)ethyl]isoquinoline-1-carboxamide
CID 51128012
1-bis(4-methoxyphenyl)phosphorylisoquinoline
CID 155666541
isoquinolin-1-yl-[2-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110109418
propan-2-yl isoquinoline-1-carboxylate
CID 57319572

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine (CID 135607961) is (NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine is COc1ccc(/C(=N\O)c2nccc3ccccc23)cc1.
What is the InChIKey of (NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine?
The InChIKey is NLJBSADEFQWDLJ-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-21-14-8-6-13(7-9-14)16(19-20)17-15-5-3-2-4-12(15)10-11-18-17/h2-11,20H,1H3/b19-16+.
What are the key properties of (NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine?
(NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine has a molecular weight of 278.31 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 135607961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).