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

C12H16N4O3 — CID 119415708

IUPAC(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
SMILESNc1c(C(=O)N2CCCNCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/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
InChIKeyGBHJINYZJXNBPD-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.61
Rot. Bonds2

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

(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone (PubChem CID 119415708) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
PubChem CID119415708
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
SMILESNc1c(C(=O)N2CCCNCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/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
InChIKeyGBHJINYZJXNBPD-UHFFFAOYSA-N
XLogP0.61
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.61
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;hydrochloride
CID 119415707
(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-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
(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402010
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?
The IUPAC name of (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone (CID 119415708) is (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone is Nc1c(C(=O)N2CCCNCC2)cccc1[N+](=O)[O-].
What is the InChIKey of (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone?
The InChIKey is GBHJINYZJXNBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/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.
What are the key properties of (2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone?
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone has a molecular weight of 264.28 g/mol, XLogP of 0.61, 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 is sourced from PubChem (CID 119415708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).