4-nitro-2-phenylmethoxybenzonitrile

C14H10N2O3 — CID 11780048

IUPAC4-nitro-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C14H10N2O3/c15-9-12-6-7-13(16(17)18)8-14(12)19-10-11-4-2-1-3-5-11/h1-8H,10H2
InChIKeyKPOHNLJOGORXDO-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.05
Rot. Bonds4

About 4-nitro-2-phenylmethoxybenzonitrile

4-nitro-2-phenylmethoxybenzonitrile (PubChem CID 11780048) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-nitro-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name4-nitro-2-phenylmethoxybenzonitrile
PubChem CID11780048
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name4-nitro-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C14H10N2O3/c15-9-12-6-7-13(16(17)18)8-14(12)19-10-11-4-2-1-3-5-11/h1-8H,10H2
InChIKeyKPOHNLJOGORXDO-UHFFFAOYSA-N
XLogP3.05
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
4-(aminomethyl)-2-phenylmethoxybenzonitrile
CID 22476142
2-(2-fluoroethoxy)-4-nitrobenzonitrile
CID 118262727
N-(4-nitro-2-phenylmethoxyphenyl)ethanesulfonamide
CID 91441095
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
2-but-3-enoxy-4-nitrobenzonitrile
CID 21075384
2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile
CID 59809845
4-azido-2-phenylmethoxybenzonitrile
CID 150250113
2-phenylmethoxybenzonitrile;propane
CID 142369146
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-phenylmethoxybenzonitrile?
The IUPAC name of 4-nitro-2-phenylmethoxybenzonitrile (CID 11780048) is 4-nitro-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 4-nitro-2-phenylmethoxybenzonitrile?
The canonical SMILES for 4-nitro-2-phenylmethoxybenzonitrile is N#Cc1ccc([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of 4-nitro-2-phenylmethoxybenzonitrile?
The InChIKey is KPOHNLJOGORXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c15-9-12-6-7-13(16(17)18)8-14(12)19-10-11-4-2-1-3-5-11/h1-8H,10H2.
What are the key properties of 4-nitro-2-phenylmethoxybenzonitrile?
4-nitro-2-phenylmethoxybenzonitrile has a molecular weight of 254.25 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 11780048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).