1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine

C16H15IN2O2 — CID 106494555

IUPAC1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine
SMILESO=[N+]([O-])c1ccc(N2CCCCc3ccccc32)cc1I
InChIInChI=1S/C16H15IN2O2/c17-14-11-13(8-9-16(14)19(20)21)18-10-4-3-6-12-5-1-2-7-15(12)18/h1-2,5,7-9,11H,3-4,6,10H2
InChIKeyCPTNURCCRRBHGL-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.67
Rot. Bonds2

About 1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine

1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 106494555) has the molecular formula C16H15IN2O2 and a molecular weight of 394.21 g/mol. Its IUPAC name is 1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID106494555
Molecular FormulaC16H15IN2O2
Molecular Weight394.21 g/mol
Exact Mass394.02
IUPAC Name1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine
SMILESO=[N+]([O-])c1ccc(N2CCCCc3ccccc32)cc1I
InChIInChI=1S/C16H15IN2O2/c17-14-11-13(8-9-16(14)19(20)21)18-10-4-3-6-12-5-1-2-7-15(12)18/h1-2,5,7-9,11H,3-4,6,10H2
InChIKeyCPTNURCCRRBHGL-UHFFFAOYSA-N
XLogP4.67
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.67
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

5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-nitroaniline
CID 106751397
1-nitro-2,3,4,5-tetrahydro-1-benzazepine
CID 54065851
4-(2,3-dihydroindol-1-yl)-3-nitroaniline
CID 82299179
6-methyl-1-(2-nitrophenyl)-3,4-dihydro-2H-quinoline
CID 21297656
1-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
1-(4-nitro-2-pyridinyl)-3,4-dihydro-2H-quinoline
CID 82120294
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531404
2-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)benzaldehyde
CID 114060001
1-[4-(chloromethyl)phenyl]-3,4-dihydro-2H-quinoline
CID 28946417
4-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid
CID 62136292
ethane;1-phenyl-3,4-dihydro-2H-quinoline
CID 145126037
1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine (CID 106494555) is 1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine is O=[N+]([O-])c1ccc(N2CCCCc3ccccc32)cc1I.
What is the InChIKey of 1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is CPTNURCCRRBHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O2/c17-14-11-13(8-9-16(14)19(20)21)18-10-4-3-6-12-5-1-2-7-15(12)18/h1-2,5,7-9,11H,3-4,6,10H2.
What are the key properties of 1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine?
1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 394.21 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 106494555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).