(4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol

C13H14N2O3 — CID 70423174

IUPAC(4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol
SMILESNC1=C([N+](=O)[O-])CC(CO)(c2ccccc2)C=C1
InChIInChI=1S/C13H14N2O3/c14-11-6-7-13(9-16,8-12(11)15(17)18)10-4-2-1-3-5-10/h1-7,16H,8-9,14H2
InChIKeyTUHHOEYUBHHQDN-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.32
Rot. Bonds3

About (4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol

(4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol (PubChem CID 70423174) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol.

Molecular Properties

Compound Name(4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol
PubChem CID70423174
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol
SMILESNC1=C([N+](=O)[O-])CC(CO)(c2ccccc2)C=C1
InChIInChI=1S/C13H14N2O3/c14-11-6-7-13(9-16,8-12(11)15(17)18)10-4-2-1-3-5-10/h1-7,16H,8-9,14H2
InChIKeyTUHHOEYUBHHQDN-UHFFFAOYSA-N
XLogP1.32
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol?
The IUPAC name of (4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol (CID 70423174) is (4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol.
What is the SMILES notation for (4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol?
The canonical SMILES for (4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol is NC1=C([N+](=O)[O-])CC(CO)(c2ccccc2)C=C1.
What is the InChIKey of (4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol?
The InChIKey is TUHHOEYUBHHQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-11-6-7-13(9-16,8-12(11)15(17)18)10-4-2-1-3-5-10/h1-7,16H,8-9,14H2.
What are the key properties of (4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol?
(4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol has a molecular weight of 246.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-nitro-1-phenylcyclohexa-2,4-dien-1-yl)methanol is sourced from PubChem (CID 70423174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).