4-iodo-1-methyl-6-nitro-3-phenylisoquinoline

C16H11IN2O2 — CID 138974698

IUPAC4-iodo-1-methyl-6-nitro-3-phenylisoquinoline
SMILESCc1nc(-c2ccccc2)c(I)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C16H11IN2O2/c1-10-13-8-7-12(19(20)21)9-14(13)15(17)16(18-10)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyWDFDOUPEDNATSV-UHFFFAOYSA-N
MW390.18 g/mol
LogP4.72
Rot. Bonds2

About 4-iodo-1-methyl-6-nitro-3-phenylisoquinoline

4-iodo-1-methyl-6-nitro-3-phenylisoquinoline (PubChem CID 138974698) has the molecular formula C16H11IN2O2 and a molecular weight of 390.18 g/mol. Its IUPAC name is 4-iodo-1-methyl-6-nitro-3-phenylisoquinoline.

Molecular Properties

Compound Name4-iodo-1-methyl-6-nitro-3-phenylisoquinoline
PubChem CID138974698
Molecular FormulaC16H11IN2O2
Molecular Weight390.18 g/mol
Exact Mass389.99
IUPAC Name4-iodo-1-methyl-6-nitro-3-phenylisoquinoline
SMILESCc1nc(-c2ccccc2)c(I)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C16H11IN2O2/c1-10-13-8-7-12(19(20)21)9-14(13)15(17)16(18-10)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyWDFDOUPEDNATSV-UHFFFAOYSA-N
XLogP4.72
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
5-nitro-3-phenyl-1,2-benzothiazole
CID 12614594
5-nitro-3-phenyl-1,2-benzoxazole
CID 762566
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
5-nitro-3-phenylindazol-1-amine
CID 134910169
4-bromo-6-nitro-3-phenylcinnoline
CID 15194096
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
3-iodo-6-nitro-4-phenylquinoline
CID 101498418
6-nitro-2-[3-(6-nitro-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline
CID 10650785
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061
2-methyl-6-(4-nitrophenyl)phenanthridine
CID 11995600

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-6-nitro-3-phenylisoquinoline?
The IUPAC name of 4-iodo-1-methyl-6-nitro-3-phenylisoquinoline (CID 138974698) is 4-iodo-1-methyl-6-nitro-3-phenylisoquinoline.
What is the SMILES notation for 4-iodo-1-methyl-6-nitro-3-phenylisoquinoline?
The canonical SMILES for 4-iodo-1-methyl-6-nitro-3-phenylisoquinoline is Cc1nc(-c2ccccc2)c(I)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 4-iodo-1-methyl-6-nitro-3-phenylisoquinoline?
The InChIKey is WDFDOUPEDNATSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN2O2/c1-10-13-8-7-12(19(20)21)9-14(13)15(17)16(18-10)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 4-iodo-1-methyl-6-nitro-3-phenylisoquinoline?
4-iodo-1-methyl-6-nitro-3-phenylisoquinoline has a molecular weight of 390.18 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-6-nitro-3-phenylisoquinoline is sourced from PubChem (CID 138974698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).