4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide

C15H15N3O4 — CID 143211076

IUPAC4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC2(C)C=CC=CN=C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4/c1-15(7-3-4-8-16-10-15)17-14(19)11-5-6-13(22-2)12(9-11)18(20)21/h3-10H,1-2H3,(H,17,19)
InChIKeyDUFPCJBLJCKHLH-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.25
Rot. Bonds4

About 4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide

4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide (PubChem CID 143211076) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide
PubChem CID143211076
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC2(C)C=CC=CN=C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4/c1-15(7-3-4-8-16-10-15)17-14(19)11-5-6-13(22-2)12(9-11)18(20)21/h3-10H,1-2H3,(H,17,19)
InChIKeyDUFPCJBLJCKHLH-UHFFFAOYSA-N
XLogP2.25
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.25
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'}

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Related Compounds

1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163964
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 7696865
4-methoxy-N-(4-methyl-2-pyridinyl)-3-nitrobenzamide
CID 739661
methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 177397323
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide
CID 56944158

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide (CID 143211076) is 4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide is COc1ccc(C(=O)NC2(C)C=CC=CN=C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide?
The InChIKey is DUFPCJBLJCKHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-15(7-3-4-8-16-10-15)17-14(19)11-5-6-13(22-2)12(9-11)18(20)21/h3-10H,1-2H3,(H,17,19).
What are the key properties of 4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide?
4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide has a molecular weight of 301.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 143211076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).