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

C19H13N5O3 — CID 1204423

IUPAC4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol
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/b20-12+
InChIKeyBLBAYUDLVIQUHN-UDWIEESQSA-N
MW359.35 g/mol
LogP3.78
Rot. Bonds4

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

4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol (PubChem CID 1204423) has the molecular formula C19H13N5O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol
PubChem CID1204423
Molecular FormulaC19H13N5O3
Molecular Weight359.35 g/mol
Exact Mass359.10
IUPAC Name4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol
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/b20-12+
InChIKeyBLBAYUDLVIQUHN-UDWIEESQSA-N
XLogP3.78
TPSA106.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol?
The IUPAC name of 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol (CID 1204423) is 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol.
What is the SMILES notation for 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol?
The canonical SMILES for 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol 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]phenol?
The InChIKey is BLBAYUDLVIQUHN-UDWIEESQSA-N. 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/b20-12+.
What are the key properties of 4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol?
4-nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol has a molecular weight of 359.35 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 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]phenol is sourced from PubChem (CID 1204423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).