6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde

C20H13N3O3S — CID 12023038

IUPAC6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde
SMILESO=Cc1nn(-c2ccccc2)c2cc([N+](=O)[O-])cc(Sc3ccccc3)c12
InChIInChI=1S/C20H13N3O3S/c24-13-17-20-18(22(21-17)14-7-3-1-4-8-14)11-15(23(25)26)12-19(20)27-16-9-5-2-6-10-16/h1-13H
InChIKeySFHXZXBBHCHJAV-UHFFFAOYSA-N
MW375.41 g/mol
LogP4.90
Rot. Bonds5

About 6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde

6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde (PubChem CID 12023038) has the molecular formula C20H13N3O3S and a molecular weight of 375.41 g/mol. Its IUPAC name is 6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde.

Molecular Properties

Compound Name6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde
PubChem CID12023038
Molecular FormulaC20H13N3O3S
Molecular Weight375.41 g/mol
Exact Mass375.07
IUPAC Name6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde
SMILESO=Cc1nn(-c2ccccc2)c2cc([N+](=O)[O-])cc(Sc3ccccc3)c12
InChIInChI=1S/C20H13N3O3S/c24-13-17-20-18(22(21-17)14-7-3-1-4-8-14)11-15(23(25)26)12-19(20)27-16-9-5-2-6-10-16/h1-13H
InChIKeySFHXZXBBHCHJAV-UHFFFAOYSA-N
XLogP4.90
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6-dinitro-1-phenylindazole
CID 13221052
2,4-dinitro-6-phenylsulfanylaniline
CID 11066228
4-(2-methylpropylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole
CID 4589338
(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381198
4-nitro-2-phenylsulfanylbenzonitrile
CID 10332630
3,5-dinitro-1-phenylindazole
CID 13221051
4-(furan-2-ylmethylsulfanyl)-6-nitro-3-(1,3-oxathiolan-2-yl)-1-phenylindazole
CID 3897180
1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole
CID 46867547
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde
CID 137084881
3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde
CID 20983399
1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82200045
1-isocyanato-3-nitro-5-phenylsulfanylbenzene
CID 169355621

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde?
The IUPAC name of 6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde (CID 12023038) is 6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde.
What is the SMILES notation for 6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde?
The canonical SMILES for 6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde is O=Cc1nn(-c2ccccc2)c2cc([N+](=O)[O-])cc(Sc3ccccc3)c12.
What is the InChIKey of 6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde?
The InChIKey is SFHXZXBBHCHJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3S/c24-13-17-20-18(22(21-17)14-7-3-1-4-8-14)11-15(23(25)26)12-19(20)27-16-9-5-2-6-10-16/h1-13H.
What are the key properties of 6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde?
6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde has a molecular weight of 375.41 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde is sourced from PubChem (CID 12023038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).