N-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol

C12H18ClNO2 — CID 173415587

IUPACN-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol
SMILESCC(C)(C=NO)CCl.OCc1ccccc1
InChIInChI=1S/C7H8O.C5H10ClNO/c8-6-7-4-2-1-3-5-7;1-5(2,3-6)4-7-8/h1-5,8H,6H2;4,8H,3H2,1-2H3
InChIKeyBMBXZPZREJDXAI-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.89
Rot. Bonds3

About N-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol

N-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol (PubChem CID 173415587) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol
PubChem CID173415587
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC NameN-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol
SMILESCC(C)(C=NO)CCl.OCc1ccccc1
InChIInChI=1S/C7H8O.C5H10ClNO/c8-6-7-4-2-1-3-5-7;1-5(2,3-6)4-7-8/h1-5,8H,6H2;4,8H,3H2,1-2H3
InChIKeyBMBXZPZREJDXAI-UHFFFAOYSA-N
XLogP2.89
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

phenylmethanol;tetrachloromethane
CID 174952839
azane;phenylmethanol;hydrochloride
CID 173141367
methanol;phenylmethanol
CID 19822462
phenylmethanol;titanium;dihydrochloride
CID 88632851
phenylmethanol;tetrabromomethane
CID 174808232
phenylmethanol;tungsten
CID 166544439
phenylmethanol;zirconium
CID 18688174
phenylmethanol;hydrate
CID 68812705
ethanol;phenylmethanol;zirconium
CID 150575485
sodium;methanolate;phenylmethanol
CID 70637518
phenylmethanol;phosphane;trihydrobromide
CID 174749424
ethane-1,2-diol;phenylmethanol
CID 69228462

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol?
The IUPAC name of N-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol (CID 173415587) is N-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol is CC(C)(C=NO)CCl.OCc1ccccc1.
What is the InChIKey of N-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol?
The InChIKey is BMBXZPZREJDXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C5H10ClNO/c8-6-7-4-2-1-3-5-7;1-5(2,3-6)4-7-8/h1-5,8H,6H2;4,8H,3H2,1-2H3.
What are the key properties of N-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol?
N-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol has a molecular weight of 243.73 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropylidene)hydroxylamine;phenylmethanol is sourced from PubChem (CID 173415587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).