4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride

C14H15ClN2O4 — CID 87841343

IUPAC4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride
SMILESO=C(Cl)CC(=O)CN1CCCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H15ClN2O4/c15-14(19)8-12(18)9-16-6-2-1-3-10-4-5-11(17(20)21)7-13(10)16/h4-5,7H,1-3,6,8-9H2
InChIKeyAJAJBSSKBCAOLL-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.46
Rot. Bonds5

About 4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride

4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride (PubChem CID 87841343) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride.

Molecular Properties

Compound Name4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride
PubChem CID87841343
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride
SMILESO=C(Cl)CC(=O)CN1CCCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H15ClN2O4/c15-14(19)8-12(18)9-16-6-2-1-3-10-4-5-11(17(20)21)7-13(10)16/h4-5,7H,1-3,6,8-9H2
InChIKeyAJAJBSSKBCAOLL-UHFFFAOYSA-N
XLogP2.46
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
CID 10902846
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CID 32728455
1-(2-methoxyethyl)-7-nitro-3,4-dihydro-2H-quinoline
CID 69040269
1-[(2R)-2-hydroxy-3-(6-nitro-2,3-dihydroindol-1-yl)propyl]pyrrolidin-2-one
CID 99777481
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
2-(6-nitro-2,3-dihydroindol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86789594
1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione
CID 110630485
N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110354585
N,N-dimethyl-2-(6-nitro-2,3-dihydroindol-1-yl)ethanamine
CID 18914093
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-5-oxoheptanoate
CID 159411582

Frequently Asked Questions

What is the IUPAC name of 4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride?
The IUPAC name of 4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride (CID 87841343) is 4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride.
What is the SMILES notation for 4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride?
The canonical SMILES for 4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride is O=C(Cl)CC(=O)CN1CCCCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride?
The InChIKey is AJAJBSSKBCAOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c15-14(19)8-12(18)9-16-6-2-1-3-10-4-5-11(17(20)21)7-13(10)16/h4-5,7H,1-3,6,8-9H2.
What are the key properties of 4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride?
4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride has a molecular weight of 310.74 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride is sourced from PubChem (CID 87841343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).