4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate

C19H12N5O3- — CID 7452083

IUPAC4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3nn(-c4ccccc4)nc3c2)c1
InChIInChI=1S/C19H13N5O3/c25-19-9-7-16(24(26)27)10-13(19)12-20-14-6-8-17-18(11-14)22-23(21-17)15-4-2-1-3-5-15/h1-12,25H/p-1/b20-12+
InChIKeyBLBAYUDLVIQUHN-UDWIEESQSA-M
MW358.34 g/mol
LogP3.15
Rot. Bonds4

About 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate

4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate (PubChem CID 7452083) has the molecular formula C19H12N5O3- and a molecular weight of 358.34 g/mol. Its IUPAC name is 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate
PubChem CID7452083
Molecular FormulaC19H12N5O3-
Molecular Weight358.34 g/mol
Exact Mass358.09
IUPAC Name4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3nn(-c4ccccc4)nc3c2)c1
InChIInChI=1S/C19H13N5O3/c25-19-9-7-16(24(26)27)10-13(19)12-20-14-6-8-17-18(11-14)22-23(21-17)15-4-2-1-3-5-15/h1-12,25H/p-1/b20-12+
InChIKeyBLBAYUDLVIQUHN-UDWIEESQSA-M
XLogP3.15
TPSA109.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate?
The IUPAC name of 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate (CID 7452083) is 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate.
What is the SMILES notation for 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate?
The canonical SMILES for 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate is O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3nn(-c4ccccc4)nc3c2)c1.
What is the InChIKey of 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate?
The InChIKey is BLBAYUDLVIQUHN-UDWIEESQSA-M. The full InChI is InChI=1S/C19H13N5O3/c25-19-9-7-16(24(26)27)10-13(19)12-20-14-6-8-17-18(11-14)22-23(21-17)15-4-2-1-3-5-15/h1-12,25H/p-1/b20-12+.
What are the key properties of 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate?
4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate has a molecular weight of 358.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate is sourced from PubChem (CID 7452083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).