tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate

C15H16N2O5 — CID 102221519

IUPACtert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1=CCNC(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H16N2O5/c1-15(2,3)22-14(19)11-6-7-16-13(18)10-5-4-9(17(20)21)8-12(10)11/h4-6,8H,7H2,1-3H3,(H,16,18)
InChIKeyHBKHCCAXSRYGCN-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate

tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate (PubChem CID 102221519) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate
PubChem CID102221519
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Nametert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1=CCNC(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H16N2O5/c1-15(2,3)22-14(19)11-6-7-16-13(18)10-5-4-9(17(20)21)8-12(10)11/h4-6,8H,7H2,1-3H3,(H,16,18)
InChIKeyHBKHCCAXSRYGCN-UHFFFAOYSA-N
XLogP2.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate
CID 2885835
Methyl 3-{[(3-methylbutyl)amino]carbonyl}-5-nitrobenzoate
CID 874346
Methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate
CID 3800322
1-Acetamidoethyl 4-nitrobenzoate
CID 44286599
1-[(2-Methylpropan-2-yl)oxycarbonylamino]ethyl 4-nitrobenzoate
CID 44286724
[(1R)-1-acetamido-2-phenylethyl] 4-nitrobenzoate
CID 44286829
[3-Methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-nitrobenzoate
CID 44286928
[(1S)-1-acetamido-2-phenylethyl] 4-nitrobenzoate
CID 44286929
Tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate
CID 140992094
(2-Ethyl-3-fluoro-4-nitrobenzoyl) piperidine-4-carboxylate
CID 176101015
2-Hexadecylcarbamoyl-4-nitrobenzoic acid
CID 292032
ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate
CID 53277863

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate?
The IUPAC name of tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate (CID 102221519) is tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate?
The canonical SMILES for tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate is CC(C)(C)OC(=O)C1=CCNC(=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate?
The InChIKey is HBKHCCAXSRYGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-15(2,3)22-14(19)11-6-7-16-13(18)10-5-4-9(17(20)21)8-12(10)11/h4-6,8H,7H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate?
tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate has a molecular weight of 304.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate is sourced from PubChem (CID 102221519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).