2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one

C17H16BrNO3 — CID 53360792

IUPAC2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one
SMILESO=C1CCCCC1(Cc1ccc2ccccc2c1Br)[N+](=O)[O-]
InChIInChI=1S/C17H16BrNO3/c18-16-13(9-8-12-5-1-2-6-14(12)16)11-17(19(21)22)10-4-3-7-15(17)20/h1-2,5-6,8-9H,3-4,7,10-11H2
InChIKeyQCQFHVPOZVUPBS-UHFFFAOYSA-N
MW362.22 g/mol
LogP4.30
Rot. Bonds3

About 2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one

2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one (PubChem CID 53360792) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is 2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one.

Molecular Properties

Compound Name2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one
PubChem CID53360792
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one
SMILESO=C1CCCCC1(Cc1ccc2ccccc2c1Br)[N+](=O)[O-]
InChIInChI=1S/C17H16BrNO3/c18-16-13(9-8-12-5-1-2-6-14(12)16)11-17(19(21)22)10-4-3-7-15(17)20/h1-2,5-6,8-9H,3-4,7,10-11H2
InChIKeyQCQFHVPOZVUPBS-UHFFFAOYSA-N
XLogP4.30
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one
CID 139049710
2-nitro-2-(3-oxobutyl)cycloheptan-1-one
CID 11436099
2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one
CID 12857443
1-bromo-2-[(E)-2-nitroethenyl]naphthalene
CID 135381885
2-(1-bromonaphthalen-2-yl)ethane-1,1-diamine
CID 68738414
1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene
CID 102509834
methyl 2-(1-bromonaphthalen-2-yl)acetate
CID 14492154
2-(2-bromoethyl)-1-nitronaphthalene
CID 18370855
2-[1-(1-bromonaphthalen-2-yl)oxycyclobutyl]acetic acid
CID 103272594
1-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65395655
2-(bromomethyl)-2-phenylcyclotridecan-1-one
CID 132609011
(1-bromonaphthalen-2-yl)methyl-triphenylarsanium
CID 71442901

Frequently Asked Questions

What is the IUPAC name of 2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one?
The IUPAC name of 2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one (CID 53360792) is 2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one.
What is the SMILES notation for 2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one?
The canonical SMILES for 2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one is O=C1CCCCC1(Cc1ccc2ccccc2c1Br)[N+](=O)[O-].
What is the InChIKey of 2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one?
The InChIKey is QCQFHVPOZVUPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c18-16-13(9-8-12-5-1-2-6-14(12)16)11-17(19(21)22)10-4-3-7-15(17)20/h1-2,5-6,8-9H,3-4,7,10-11H2.
What are the key properties of 2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one?
2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one has a molecular weight of 362.22 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-bromonaphthalen-2-yl)methyl]-2-nitrocyclohexan-1-one is sourced from PubChem (CID 53360792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).