7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine

C10H13N3O2 — CID 165113923

IUPAC7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])CCNCC2
InChIInChI=1S/C10H13N3O2/c11-9-5-7-1-3-12-4-2-8(7)6-10(9)13(14)15/h5-6,12H,1-4,11H2
InChIKeyIOYDBZRTUPEOPW-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.87
Rot. Bonds1

About 7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine

7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine (PubChem CID 165113923) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine.

Molecular Properties

Compound Name7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine
PubChem CID165113923
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])CCNCC2
InChIInChI=1S/C10H13N3O2/c11-9-5-7-1-3-12-4-2-8(7)6-10(9)13(14)15/h5-6,12H,1-4,11H2
InChIKeyIOYDBZRTUPEOPW-UHFFFAOYSA-N
XLogP0.87
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

8-nitro-1,2,4,5-tetrahydro-3,2-benzoxazepin-7-amine
CID 175496625
3,7-dinitro-9,10-dihydrophenanthren-2-amine
CID 625211
5-amino-2,4-dinitrobenzenethiol
CID 88541379
3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene
CID 130836892
5-amino-1-methyl-6-nitro-3H-indol-2-one
CID 70420821
2,7-diamino-3,6-dinitrofluoren-9-one
CID 88596221
1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine
CID 102492923
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880
2,8-dinitrodibenzothiophene-3,7-diamine
CID 88898497
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651

Frequently Asked Questions

What is the IUPAC name of 7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine?
The IUPAC name of 7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine (CID 165113923) is 7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine.
What is the SMILES notation for 7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine?
The canonical SMILES for 7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine is Nc1cc2c(cc1[N+](=O)[O-])CCNCC2.
What is the InChIKey of 7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine?
The InChIKey is IOYDBZRTUPEOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c11-9-5-7-1-3-12-4-2-8(7)6-10(9)13(14)15/h5-6,12H,1-4,11H2.
What are the key properties of 7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine?
7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine has a molecular weight of 207.23 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine is sourced from PubChem (CID 165113923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).