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

C13H19N5O3 — CID 115936951

IUPAC(2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cccc([N+](=O)[O-])c2NN)CC1
InChIInChI=1S/C13H19N5O3/c1-16-6-3-7-17(9-8-16)13(19)10-4-2-5-11(18(20)21)12(10)15-14/h2,4-5,15H,3,6-9,14H2,1H3
InChIKeyDOBQUPBOFCPIGL-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.66
Rot. Bonds3

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

(2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 115936951) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is (2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID115936951
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name(2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cccc([N+](=O)[O-])c2NN)CC1
InChIInChI=1S/C13H19N5O3/c1-16-6-3-7-17(9-8-16)13(19)10-4-2-5-11(18(20)21)12(10)15-14/h2,4-5,15H,3,6-9,14H2,1H3
InChIKeyDOBQUPBOFCPIGL-UHFFFAOYSA-N
XLogP0.66
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 115936385
(2-hydrazinyl-3-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 115937034
(3,3-dimethylpiperidin-1-yl)-(2-hydrazinyl-3-nitrophenyl)methanone
CID 115937192
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
[3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 115548083
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936545
[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone
CID 115936769
(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 115548225
(2-hydrazinyl-3-pyridinyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 62234639
2-hydrazinyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 115937147
4-(2-hydrazinyl-3-nitrobenzoyl)morpholine-2-carbonitrile
CID 115937240
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299

Frequently Asked Questions

What is the IUPAC name of (2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 115936951) is (2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2cccc([N+](=O)[O-])c2NN)CC1.
What is the InChIKey of (2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is DOBQUPBOFCPIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-16-6-3-7-17(9-8-16)13(19)10-4-2-5-11(18(20)21)12(10)15-14/h2,4-5,15H,3,6-9,14H2,1H3.
What are the key properties of (2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 293.33 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 115936951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).