2,2-diamino-1-(4-nitrophenyl)nonan-1-one

C15H23N3O3 — CID 142402457

IUPAC2,2-diamino-1-(4-nitrophenyl)nonan-1-one
SMILESCCCCCCCC(N)(N)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H23N3O3/c1-2-3-4-5-6-11-15(16,17)14(19)12-7-9-13(10-8-12)18(20)21/h7-10H,2-6,11,16-17H2,1H3
InChIKeyOPGWWUDDBZTTOJ-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.75
Rot. Bonds9

About 2,2-diamino-1-(4-nitrophenyl)nonan-1-one

2,2-diamino-1-(4-nitrophenyl)nonan-1-one (PubChem CID 142402457) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2,2-diamino-1-(4-nitrophenyl)nonan-1-one.

Molecular Properties

Compound Name2,2-diamino-1-(4-nitrophenyl)nonan-1-one
PubChem CID142402457
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2,2-diamino-1-(4-nitrophenyl)nonan-1-one
SMILESCCCCCCCC(N)(N)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H23N3O3/c1-2-3-4-5-6-11-15(16,17)14(19)12-7-9-13(10-8-12)18(20)21/h7-10H,2-6,11,16-17H2,1H3
InChIKeyOPGWWUDDBZTTOJ-UHFFFAOYSA-N
XLogP2.75
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

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CID 12809680
S-pentyl 4-nitrobenzenecarbothioate
CID 102257734
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CID 174382044
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
4-nitro-N-octadecanoylbenzamide
CID 102032095
2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830
1-(4-nitrophenyl)octane-1,3-dione
CID 43321168
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568
(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one
CID 70960327
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118

Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-1-(4-nitrophenyl)nonan-1-one?
The IUPAC name of 2,2-diamino-1-(4-nitrophenyl)nonan-1-one (CID 142402457) is 2,2-diamino-1-(4-nitrophenyl)nonan-1-one.
What is the SMILES notation for 2,2-diamino-1-(4-nitrophenyl)nonan-1-one?
The canonical SMILES for 2,2-diamino-1-(4-nitrophenyl)nonan-1-one is CCCCCCCC(N)(N)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2-diamino-1-(4-nitrophenyl)nonan-1-one?
The InChIKey is OPGWWUDDBZTTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-2-3-4-5-6-11-15(16,17)14(19)12-7-9-13(10-8-12)18(20)21/h7-10H,2-6,11,16-17H2,1H3.
What are the key properties of 2,2-diamino-1-(4-nitrophenyl)nonan-1-one?
2,2-diamino-1-(4-nitrophenyl)nonan-1-one has a molecular weight of 293.37 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-1-(4-nitrophenyl)nonan-1-one is sourced from PubChem (CID 142402457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).