benzene;nitro(phenyl)methanol

C13H13NO3 — CID 174698323

IUPACbenzene;nitro(phenyl)methanol
SMILESO=[N+]([O-])C(O)c1ccccc1.c1ccccc1
InChIInChI=1S/C7H7NO3.C6H6/c9-7(8(10)11)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5,7,9H;1-6H
InChIKeyPUAVHDZVYRRDGR-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.64
Rot. Bonds2

About benzene;nitro(phenyl)methanol

benzene;nitro(phenyl)methanol (PubChem CID 174698323) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is benzene;nitro(phenyl)methanol.

Molecular Properties

Compound Namebenzene;nitro(phenyl)methanol
PubChem CID174698323
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namebenzene;nitro(phenyl)methanol
SMILESO=[N+]([O-])C(O)c1ccccc1.c1ccccc1
InChIInChI=1S/C7H7NO3.C6H6/c9-7(8(10)11)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5,7,9H;1-6H
InChIKeyPUAVHDZVYRRDGR-UHFFFAOYSA-N
XLogP2.64
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
[hydroperoxy(nitro)methyl]benzene
CID 22662120
nitric acid;1-phenylethanol
CID 67855225
nitro(phenyl)methanamine
CID 174706034
(2-nitro-1-phenylethyl)benzene
CID 11521460
N-[nitro(phenyl)methyl]hydroxylamine
CID 87946291
[disulfanyl(nitro)methyl]benzene
CID 173217479
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(1R,2R)-1-nitro-1-phenylpentan-2-ol
CID 11543020
nitro (2R)-2-hydroxy-2-phenylacetate
CID 174469907
O-[nitro(phenyl)methyl]hydroxylamine
CID 18508857

Frequently Asked Questions

What is the IUPAC name of benzene;nitro(phenyl)methanol?
The IUPAC name of benzene;nitro(phenyl)methanol (CID 174698323) is benzene;nitro(phenyl)methanol.
What is the SMILES notation for benzene;nitro(phenyl)methanol?
The canonical SMILES for benzene;nitro(phenyl)methanol is O=[N+]([O-])C(O)c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;nitro(phenyl)methanol?
The InChIKey is PUAVHDZVYRRDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3.C6H6/c9-7(8(10)11)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5,7,9H;1-6H.
What are the key properties of benzene;nitro(phenyl)methanol?
benzene;nitro(phenyl)methanol has a molecular weight of 231.25 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;nitro(phenyl)methanol is sourced from PubChem (CID 174698323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).