cyclopropane;3-nitroaniline

C9H12N2O2 — CID 175468087

IUPACcyclopropane;3-nitroaniline
SMILESC1CC1.Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C6H6N2O2.C3H6/c7-5-2-1-3-6(4-5)8(9)10;1-2-3-1/h1-4H,7H2;1-3H2
InChIKeyREELXQBLKNETMO-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.35
Rot. Bonds1

About cyclopropane;3-nitroaniline

cyclopropane;3-nitroaniline (PubChem CID 175468087) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is cyclopropane;3-nitroaniline.

Molecular Properties

Compound Namecyclopropane;3-nitroaniline
PubChem CID175468087
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namecyclopropane;3-nitroaniline
SMILESC1CC1.Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C6H6N2O2.C3H6/c7-5-2-1-3-6(4-5)8(9)10;1-2-3-1/h1-4H,7H2;1-3H2
InChIKeyREELXQBLKNETMO-UHFFFAOYSA-N
XLogP2.35
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1,3-dinitrobenzene;3-methylaniline
CID 158923372
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3-[(3-nitrophenyl)diazenyl]aniline
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CID 158393114
3-nitrobenzenediazonium
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1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
3-chloroaniline;2-chloro-4-nitroaniline
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cycloheptane;1-(3-nitrophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of cyclopropane;3-nitroaniline?
The IUPAC name of cyclopropane;3-nitroaniline (CID 175468087) is cyclopropane;3-nitroaniline.
What is the SMILES notation for cyclopropane;3-nitroaniline?
The canonical SMILES for cyclopropane;3-nitroaniline is C1CC1.Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of cyclopropane;3-nitroaniline?
The InChIKey is REELXQBLKNETMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2.C3H6/c7-5-2-1-3-6(4-5)8(9)10;1-2-3-1/h1-4H,7H2;1-3H2.
What are the key properties of cyclopropane;3-nitroaniline?
cyclopropane;3-nitroaniline has a molecular weight of 180.21 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;3-nitroaniline is sourced from PubChem (CID 175468087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).