2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline

C11H14N4O2 — CID 70556660

IUPAC2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline
SMILES[H]/N=C(/c1ccc(N)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C11H14N4O2/c12-9-4-3-8(7-10(9)15(16)17)11(13)14-5-1-2-6-14/h3-4,7,13H,1-2,5-6,12H2/b13-11-
InChIKeyVFBDFRIQUIHERZ-QBFSEMIESA-N
MW234.26 g/mol
LogP1.60
Rot. Bonds2

About 2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline

2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline (PubChem CID 70556660) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline.

Molecular Properties

Compound Name2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline
PubChem CID70556660
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline
SMILES[H]/N=C(/c1ccc(N)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C11H14N4O2/c12-9-4-3-8(7-10(9)15(16)17)11(13)14-5-1-2-6-14/h3-4,7,13H,1-2,5-6,12H2/b13-11-
InChIKeyVFBDFRIQUIHERZ-QBFSEMIESA-N
XLogP1.60
TPSA96.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-nitro-4-(pyrrolidine-1-carboximidoyl)phenol
CID 135965167
2-nitro-4-(piperidine-1-carboximidoyl)phenol
CID 135965160
4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol
CID 135965166
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394866
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466
(1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate
CID 60717309
(3,4-dimethoxyphenyl)-piperidin-1-ylmethanimine
CID 63179479

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline?
The IUPAC name of 2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline (CID 70556660) is 2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline.
What is the SMILES notation for 2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline?
The canonical SMILES for 2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline is [H]/N=C(/c1ccc(N)c([N+](=O)[O-])c1)N1CCCC1.
What is the InChIKey of 2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline?
The InChIKey is VFBDFRIQUIHERZ-QBFSEMIESA-N. The full InChI is InChI=1S/C11H14N4O2/c12-9-4-3-8(7-10(9)15(16)17)11(13)14-5-1-2-6-14/h3-4,7,13H,1-2,5-6,12H2/b13-11-.
What are the key properties of 2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline?
2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline has a molecular weight of 234.26 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline is sourced from PubChem (CID 70556660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).