1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde

C12H14N2O3 — CID 175125991

IUPAC1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde
SMILESCN1c2ccc([N+](=O)[O-])cc2CCCC1C=O
InChIInChI=1S/C12H14N2O3/c1-13-11(8-15)4-2-3-9-7-10(14(16)17)5-6-12(9)13/h5-8,11H,2-4H2,1H3
InChIKeyMCNORIANAWUFDO-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.93
Rot. Bonds2

About 1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde

1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde (PubChem CID 175125991) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde
PubChem CID175125991
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde
SMILESCN1c2ccc([N+](=O)[O-])cc2CCCC1C=O
InChIInChI=1S/C12H14N2O3/c1-13-11(8-15)4-2-3-9-7-10(14(16)17)5-6-12(9)13/h5-8,11H,2-4H2,1H3
InChIKeyMCNORIANAWUFDO-UHFFFAOYSA-N
XLogP1.93
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 43509796
1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 61388078
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline
CID 24997215
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
CID 174351071
7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 62039969
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
1-methylsulfonyl-5-nitro-2,3-dihydroindole
CID 2918213
4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one
CID 160632715
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800
2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
CID 43083204

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde?
The IUPAC name of 1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde (CID 175125991) is 1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde.
What is the SMILES notation for 1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde?
The canonical SMILES for 1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde is CN1c2ccc([N+](=O)[O-])cc2CCCC1C=O.
What is the InChIKey of 1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde?
The InChIKey is MCNORIANAWUFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-13-11(8-15)4-2-3-9-7-10(14(16)17)5-6-12(9)13/h5-8,11H,2-4H2,1H3.
What are the key properties of 1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde?
1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde has a molecular weight of 234.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde is sourced from PubChem (CID 175125991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).