1-nitro-2,3,4,5-tetrahydro-1-benzazepine

C10H12N2O2 — CID 54065851

IUPAC1-nitro-2,3,4,5-tetrahydro-1-benzazepine
SMILESO=[N+]([O-])N1CCCCc2ccccc21
InChIInChI=1S/C10H12N2O2/c13-12(14)11-8-4-3-6-9-5-1-2-7-10(9)11/h1-2,5,7H,3-4,6,8H2
InChIKeyMCXHSMQXZUKYOT-UHFFFAOYSA-N
MW192.22 g/mol
LogP2.02
Rot. Bonds1

About 1-nitro-2,3,4,5-tetrahydro-1-benzazepine

1-nitro-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 54065851) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 1-nitro-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-nitro-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID54065851
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name1-nitro-2,3,4,5-tetrahydro-1-benzazepine
SMILESO=[N+]([O-])N1CCCCc2ccccc21
InChIInChI=1S/C10H12N2O2/c13-12(14)11-8-4-3-6-9-5-1-2-7-10(9)11/h1-2,5,7H,3-4,6,8H2
InChIKeyMCXHSMQXZUKYOT-UHFFFAOYSA-N
XLogP2.02
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

nitric acid;1,2,3,4-tetrahydronaphthalene
CID 21399469
methane;1-methyl-2,3,4,5-tetrahydro-1-benzazepine
CID 161272103
1-(3-iodo-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine
CID 106494555
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
1-oxido-3,4-dihydro-2H-quinoline
CID 18542548
1-methoxy-2,3,4,5-tetrahydro-1-benzazepine
CID 154059825
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531404
3,4-dihydro-2H-quinolin-1-ylmethanesulfinate
CID 174943976
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid
CID 54483331
N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69222909
2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid
CID 119994270
(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 891210

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-nitro-2,3,4,5-tetrahydro-1-benzazepine (CID 54065851) is 1-nitro-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-nitro-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-nitro-2,3,4,5-tetrahydro-1-benzazepine is O=[N+]([O-])N1CCCCc2ccccc21.
What is the InChIKey of 1-nitro-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is MCXHSMQXZUKYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c13-12(14)11-8-4-3-6-9-5-1-2-7-10(9)11/h1-2,5,7H,3-4,6,8H2.
What are the key properties of 1-nitro-2,3,4,5-tetrahydro-1-benzazepine?
1-nitro-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 192.22 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 54065851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).