N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline

C14H13N3O4 — CID 101428358

IUPACN-[2-nitro-1-(3-nitrophenyl)ethyl]aniline
SMILESO=[N+]([O-])CC(Nc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c18-16(19)10-14(15-12-6-2-1-3-7-12)11-5-4-8-13(9-11)17(20)21/h1-9,14-15H,10H2
InChIKeyDDFPMDQMPPJTKY-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.02
Rot. Bonds6

About N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline

N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline (PubChem CID 101428358) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound NameN-[2-nitro-1-(3-nitrophenyl)ethyl]aniline
PubChem CID101428358
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC NameN-[2-nitro-1-(3-nitrophenyl)ethyl]aniline
SMILESO=[N+]([O-])CC(Nc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c18-16(19)10-14(15-12-6-2-1-3-7-12)11-5-4-8-13(9-11)17(20)21/h1-9,14-15H,10H2
InChIKeyDDFPMDQMPPJTKY-UHFFFAOYSA-N
XLogP3.02
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.02
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

1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
N-methoxy-2-nitro-1-(3-nitrophenyl)ethanamine
CID 10824009
4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
CID 94714158
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
N-(2-chloro-1-phenylethyl)-4-nitroaniline
CID 139605440
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline
CID 57238089
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331
4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 65437274
(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532

Frequently Asked Questions

What is the IUPAC name of N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline?
The IUPAC name of N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline (CID 101428358) is N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline?
The canonical SMILES for N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline is O=[N+]([O-])CC(Nc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline?
The InChIKey is DDFPMDQMPPJTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-16(19)10-14(15-12-6-2-1-3-7-12)11-5-4-8-13(9-11)17(20)21/h1-9,14-15H,10H2.
What are the key properties of N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline?
N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline has a molecular weight of 287.28 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 101428358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).