(NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine

C7H12ClNO — CID 13238997

IUPAC(NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine
SMILESC[C@H]1CCC/C(=N\O)[C@@H]1Cl
InChIInChI=1S/C7H12ClNO/c1-5-3-2-4-6(9-10)7(5)8/h5,7,10H,2-4H2,1H3/b9-6+/t5-,7+/m0/s1
InChIKeyMDBLEUVEEHEWIB-OPQMZHIISA-N
MW161.63 g/mol
LogP2.24
Rot. Bonds

About (NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine

(NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine (PubChem CID 13238997) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is (NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine
PubChem CID13238997
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name(NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine
SMILESC[C@H]1CCC/C(=N\O)[C@@H]1Cl
InChIInChI=1S/C7H12ClNO/c1-5-3-2-4-6(9-10)7(5)8/h5,7,10H,2-4H2,1H3/b9-6+/t5-,7+/m0/s1
InChIKeyMDBLEUVEEHEWIB-OPQMZHIISA-N
XLogP2.24
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine (CID 13238997) is (NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine is C[C@H]1CCC/C(=N\O)[C@@H]1Cl.
What is the InChIKey of (NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine?
The InChIKey is MDBLEUVEEHEWIB-OPQMZHIISA-N. The full InChI is InChI=1S/C7H12ClNO/c1-5-3-2-4-6(9-10)7(5)8/h5,7,10H,2-4H2,1H3/b9-6+/t5-,7+/m0/s1.
What are the key properties of (NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine?
(NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine has a molecular weight of 161.63 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2R,3S)-2-chloro-3-methylcyclohexylidene]hydroxylamine is sourced from PubChem (CID 13238997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).