3-nitroaniline;(3-nitrophenyl)azanium;perchlorate

C12H13ClN4O8 — CID 139070143

IUPAC3-nitroaniline;(3-nitrophenyl)azanium;perchlorate
SMILESNc1cccc([N+](=O)[O-])c1.[NH3+]c1cccc([N+](=O)[O-])c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C6H6N2O2.ClHO4/c2*7-5-2-1-3-6(4-5)8(9)10;2-1(3,4)5/h2*1-4H,7H2;(H,2,3,4,5)
InChIKeyBBOZCSPZOCRBFZ-UHFFFAOYSA-N
MW376.71 g/mol
LogP-3.11
Rot. Bonds2

About 3-nitroaniline;(3-nitrophenyl)azanium;perchlorate

3-nitroaniline;(3-nitrophenyl)azanium;perchlorate (PubChem CID 139070143) has the molecular formula C12H13ClN4O8 and a molecular weight of 376.71 g/mol. Its IUPAC name is 3-nitroaniline;(3-nitrophenyl)azanium;perchlorate.

Molecular Properties

Compound Name3-nitroaniline;(3-nitrophenyl)azanium;perchlorate
PubChem CID139070143
Molecular FormulaC12H13ClN4O8
Molecular Weight376.71 g/mol
Exact Mass376.04
IUPAC Name3-nitroaniline;(3-nitrophenyl)azanium;perchlorate
SMILESNc1cccc([N+](=O)[O-])c1.[NH3+]c1cccc([N+](=O)[O-])c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C6H6N2O2.ClHO4/c2*7-5-2-1-3-6(4-5)8(9)10;2-1(3,4)5/h2*1-4H,7H2;(H,2,3,4,5)
InChIKeyBBOZCSPZOCRBFZ-UHFFFAOYSA-N
XLogP-3.11
TPSA232.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.71
LogP ≤ 5-3.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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(3-aminophenyl)azanium chloride
CID 139179659
3-chloroaniline;2-chloro-4-nitroaniline
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3-nitrobenzenediazonium
CID 10883106
8-nitrotetracen-2-amine
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aniline;1,2-dichloro-4-nitrobenzene
CID 86084076
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CID 158997537

Frequently Asked Questions

What is the IUPAC name of 3-nitroaniline;(3-nitrophenyl)azanium;perchlorate?
The IUPAC name of 3-nitroaniline;(3-nitrophenyl)azanium;perchlorate (CID 139070143) is 3-nitroaniline;(3-nitrophenyl)azanium;perchlorate.
What is the SMILES notation for 3-nitroaniline;(3-nitrophenyl)azanium;perchlorate?
The canonical SMILES for 3-nitroaniline;(3-nitrophenyl)azanium;perchlorate is Nc1cccc([N+](=O)[O-])c1.[NH3+]c1cccc([N+](=O)[O-])c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-nitroaniline;(3-nitrophenyl)azanium;perchlorate?
The InChIKey is BBOZCSPZOCRBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6N2O2.ClHO4/c2*7-5-2-1-3-6(4-5)8(9)10;2-1(3,4)5/h2*1-4H,7H2;(H,2,3,4,5).
What are the key properties of 3-nitroaniline;(3-nitrophenyl)azanium;perchlorate?
3-nitroaniline;(3-nitrophenyl)azanium;perchlorate has a molecular weight of 376.71 g/mol, XLogP of -3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroaniline;(3-nitrophenyl)azanium;perchlorate is sourced from PubChem (CID 139070143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).