[3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone

C20H14N6O3 — CID 9185846

IUPAC[3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Nc2cccc(-n3cnnn3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14N6O3/c27-20(14-5-2-1-3-6-14)15-9-10-18(19(11-15)26(28)29)22-16-7-4-8-17(12-16)25-13-21-23-24-25/h1-13,22H
InChIKeyGODJUHFGZVWWIB-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.55
Rot. Bonds6

About [3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone

[3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone (PubChem CID 9185846) has the molecular formula C20H14N6O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is [3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone
PubChem CID9185846
Molecular FormulaC20H14N6O3
Molecular Weight386.37 g/mol
Exact Mass386.11
IUPAC Name[3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Nc2cccc(-n3cnnn3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14N6O3/c27-20(14-5-2-1-3-6-14)15-9-10-18(19(11-15)26(28)29)22-16-7-4-8-17(12-16)25-13-21-23-24-25/h1-13,22H
InChIKeyGODJUHFGZVWWIB-UHFFFAOYSA-N
XLogP3.55
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline
CID 9196083
4-anilino-3-nitrobenzoic acid
CID 3824366
4-(3-aminoanilino)-3-nitrobenzamide
CID 43448379
5-methylsulfanyl-2-nitro-N-[3-(tetrazol-1-yl)phenyl]benzamide
CID 34551806
4-(3-hydroxyanilino)-3-nitro-N-phenylbenzamide
CID 84819036
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
[3-[(3-nitro-2-pyridinyl)amino]phenyl]-phenylmethanone
CID 22724326
2,2-diphenyl-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 7694180
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
3-(4-bromo-2-nitroanilino)benzamide
CID 107810089
4-amino-N-[3-(tetrazol-1-yl)phenyl]benzamide
CID 43702822
2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610452

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone?
The IUPAC name of [3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone (CID 9185846) is [3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone.
What is the SMILES notation for [3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone?
The canonical SMILES for [3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(Nc2cccc(-n3cnnn3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone?
The InChIKey is GODJUHFGZVWWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O3/c27-20(14-5-2-1-3-6-14)15-9-10-18(19(11-15)26(28)29)22-16-7-4-8-17(12-16)25-13-21-23-24-25/h1-13,22H.
What are the key properties of [3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone?
[3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone has a molecular weight of 386.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone is sourced from PubChem (CID 9185846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).