O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine

C13H18ClNO2 — CID 117392802

IUPACO-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine
SMILESCOc1c(CON)cc2c(c1Cl)CCCCC2
InChIInChI=1S/C13H18ClNO2/c1-16-13-10(8-17-15)7-9-5-3-2-4-6-11(9)12(13)14/h7H,2-6,8,15H2,1H3
InChIKeyCGZAFOUVOBHSCZ-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.01
Rot. Bonds3

About O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine

O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine (PubChem CID 117392802) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameO-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine
PubChem CID117392802
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC NameO-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine
SMILESCOc1c(CON)cc2c(c1Cl)CCCCC2
InChIInChI=1S/C13H18ClNO2/c1-16-13-10(8-17-15)7-9-5-3-2-4-6-11(9)12(13)14/h7H,2-6,8,15H2,1H3
InChIKeyCGZAFOUVOBHSCZ-UHFFFAOYSA-N
XLogP3.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

O-[(3-chloro-2,4-dimethoxy-5-methylphenyl)methyl]hydroxylamine
CID 117335488
N-[(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]hydroxylamine
CID 117327723
2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117456121
4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
CID 117343961
O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine
CID 117499820
1-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)cyclohexan-1-amine
CID 117449191
O-[(5-chloro-2-methoxy-3-methylphenyl)methyl]hydroxylamine
CID 83700383
1-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanol
CID 117456563
3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazol-5-amine
CID 117472684
2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid
CID 117454483
1-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)ethanone
CID 84689437
3-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrrolidine
CID 117449131

Frequently Asked Questions

What is the IUPAC name of O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine?
The IUPAC name of O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine (CID 117392802) is O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine.
What is the SMILES notation for O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine?
The canonical SMILES for O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine is COc1c(CON)cc2c(c1Cl)CCCCC2.
What is the InChIKey of O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine?
The InChIKey is CGZAFOUVOBHSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-16-13-10(8-17-15)7-9-5-3-2-4-6-11(9)12(13)14/h7H,2-6,8,15H2,1H3.
What are the key properties of O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine?
O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine has a molecular weight of 255.74 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine is sourced from PubChem (CID 117392802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).