N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

C17H17N3O4 — CID 69222909

IUPACN-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(Nc1ccc(O)c([N+](=O)[O-])c1)N1CCCCc2ccccc21
InChIInChI=1S/C17H17N3O4/c21-16-9-8-13(11-15(16)20(23)24)18-17(22)19-10-4-3-6-12-5-1-2-7-14(12)19/h1-2,5,7-9,11,21H,3-4,6,10H2,(H,18,22)
InChIKeyDLDYKYSRXYQIIU-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.68
Rot. Bonds2

About N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 69222909) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
PubChem CID69222909
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(Nc1ccc(O)c([N+](=O)[O-])c1)N1CCCCc2ccccc21
InChIInChI=1S/C17H17N3O4/c21-16-9-8-13(11-15(16)20(23)24)18-17(22)19-10-4-3-6-12-5-1-2-7-14(12)19/h1-2,5,7-9,11,21H,3-4,6,10H2,(H,18,22)
InChIKeyDLDYKYSRXYQIIU-UHFFFAOYSA-N
XLogP3.68
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

N-(3-hydroxy-4-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69224339
N-(4-hydroxyphenyl)-3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxamide
CID 69223923
N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2897905
N-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338657
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338653
N-(1-methyl-6-oxo-3-pyridinyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69220949
N-pyridin-3-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 166316460
N-(3H-benzimidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 108885802
N-(3,4-dimethylphenyl)-2,3-dihydroindole-1-carboxamide
CID 6470011
N-(3,4-difluorophenyl)-2,3-dihydroindole-1-carboxamide
CID 108991230
N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 894781
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338642

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The IUPAC name of N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 69222909) is N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.
What is the SMILES notation for N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The canonical SMILES for N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is O=C(Nc1ccc(O)c([N+](=O)[O-])c1)N1CCCCc2ccccc21.
What is the InChIKey of N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The InChIKey is DLDYKYSRXYQIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-16-9-8-13(11-15(16)20(23)24)18-17(22)19-10-4-3-6-12-5-1-2-7-14(12)19/h1-2,5,7-9,11,21H,3-4,6,10H2,(H,18,22).
What are the key properties of N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide has a molecular weight of 327.34 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-nitrophenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 69222909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).