1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride

C14H18ClN3O3 — CID 44789139

IUPAC1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride
SMILESCl.O=C(CNC1=NCCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O3.ClH/c18-13(10-16-14-4-2-1-3-9-15-14)11-5-7-12(8-6-11)17(19)20;/h5-8H,1-4,9-10H2,(H,15,16);1H
InChIKeyBUOIWUTYLIMCSE-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.76
Rot. Bonds4

About 1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride

1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride (PubChem CID 44789139) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride
PubChem CID44789139
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride
SMILESCl.O=C(CNC1=NCCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O3.ClH/c18-13(10-16-14-4-2-1-3-9-15-14)11-5-7-12(8-6-11)17(19)20;/h5-8H,1-4,9-10H2,(H,15,16);1H
InChIKeyBUOIWUTYLIMCSE-UHFFFAOYSA-N
XLogP2.76
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.76
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

2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride
CID 21203685
2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride
CID 171336518
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone
CID 82101560
[2-(4-nitrophenyl)-2-oxoethyl]carbamic acid
CID 151942284
2-(naphthalen-2-ylamino)-1-(4-nitrophenyl)ethanone
CID 21230995
methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate
CID 142715407
2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone
CID 110824996
2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 4129284
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride
CID 45135550
1-(4-nitrophenyl)-2-[2-(trifluoromethyl)anilino]ethanone
CID 110824973
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride?
The IUPAC name of 1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride (CID 44789139) is 1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride?
The canonical SMILES for 1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride is Cl.O=C(CNC1=NCCCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride?
The InChIKey is BUOIWUTYLIMCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3.ClH/c18-13(10-16-14-4-2-1-3-9-15-14)11-5-7-12(8-6-11)17(19)20;/h5-8H,1-4,9-10H2,(H,15,16);1H.
What are the key properties of 1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride?
1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride has a molecular weight of 311.77 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride is sourced from PubChem (CID 44789139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).