N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine

C9H10ClNO3 — CID 798712

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine
SMILESCOc1cc(C=NO)cc(Cl)c1OC
InChIInChI=1S/C9H10ClNO3/c1-13-8-4-6(5-11-12)3-7(10)9(8)14-2/h3-5,12H,1-2H3
InChIKeyBCUGMLNKGHDQES-UHFFFAOYSA-N
MW215.64 g/mol
LogP2.17
Rot. Bonds3

About N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine

N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine (PubChem CID 798712) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine
PubChem CID798712
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine
SMILESCOc1cc(C=NO)cc(Cl)c1OC
InChIInChI=1S/C9H10ClNO3/c1-13-8-4-6(5-11-12)3-7(10)9(8)14-2/h3-5,12H,1-2H3
InChIKeyBCUGMLNKGHDQES-UHFFFAOYSA-N
XLogP2.17
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine (CID 798712) is N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine is COc1cc(C=NO)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine?
The InChIKey is BCUGMLNKGHDQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3/c1-13-8-4-6(5-11-12)3-7(10)9(8)14-2/h3-5,12H,1-2H3.
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine?
N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine has a molecular weight of 215.64 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 798712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).