(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride

C12H17ClN4O3 — CID 119415707

IUPAC(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.Nc1c(C(=O)N2CCCNCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3.ClH/c13-11-9(3-1-4-10(11)16(18)19)12(17)15-7-2-5-14-6-8-15;/h1,3-4,14H,2,5-8,13H2;1H
InChIKeyHVMKHYMZUQTACU-UHFFFAOYSA-N
MW300.75 g/mol
LogP1.03
Rot. Bonds2

About (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride

(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride (PubChem CID 119415707) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
PubChem CID119415707
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.Nc1c(C(=O)N2CCCNCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3.ClH/c13-11-9(3-1-4-10(11)16(18)19)12(17)15-7-2-5-14-6-8-15;/h1,3-4,14H,2,5-8,13H2;1H
InChIKeyHVMKHYMZUQTACU-UHFFFAOYSA-N
XLogP1.03
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
CID 119415708
(2-amino-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 119577850
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 82547204
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402010
(2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115696688
1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119166080
(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone
CID 115679111
(2-amino-3-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 115678709
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The IUPAC name of (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride (CID 119415707) is (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride is Cl.Nc1c(C(=O)N2CCCNCC2)cccc1[N+](=O)[O-].
What is the InChIKey of (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The InChIKey is HVMKHYMZUQTACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3.ClH/c13-11-9(3-1-4-10(11)16(18)19)12(17)15-7-2-5-14-6-8-15;/h1,3-4,14H,2,5-8,13H2;1H.
What are the key properties of (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride has a molecular weight of 300.75 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119415707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).