(4-amino-3-nitrophenyl)-trimethylazanium chloride

C9H14ClN3O2 — CID 157061200

IUPAC(4-amino-3-nitrophenyl)-trimethylazanium chloride
SMILESC[N+](C)(C)c1ccc(N)c([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C9H14N3O2.ClH/c1-12(2,3)7-4-5-8(10)9(6-7)11(13)14;/h4-6H,10H2,1-3H3;1H/q+1;/p-1
InChIKeyABIUOTPXYCUVSX-UHFFFAOYSA-M
MW231.68 g/mol
LogP-1.62
Rot. Bonds2

About (4-amino-3-nitrophenyl)-trimethylazanium chloride

(4-amino-3-nitrophenyl)-trimethylazanium chloride (PubChem CID 157061200) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-trimethylazanium chloride
PubChem CID157061200
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name(4-amino-3-nitrophenyl)-trimethylazanium chloride
SMILESC[N+](C)(C)c1ccc(N)c([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C9H14N3O2.ClH/c1-12(2,3)7-4-5-8(10)9(6-7)11(13)14;/h4-6H,10H2,1-3H3;1H/q+1;/p-1
InChIKeyABIUOTPXYCUVSX-UHFFFAOYSA-M
XLogP-1.62
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 5-1.62
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[3-nitro-4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium
CID 59981529
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-amino-3-nitrobenzenethiol
CID 11423822
4-chloro-2-nitroaniline
CID 6979
(3-carboxy-4-nitrophenyl)-trimethylazanium
CID 50991259
pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride
CID 173288594
4-[(4-amino-3-nitrophenyl)diazenyl]-2-nitroaniline
CID 165358995
4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline
CID 58449480
2-nitroaniline;sulfane
CID 175331446
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
2,4-dinitroaniline;sulfuric acid
CID 174852217

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-trimethylazanium chloride?
The IUPAC name of (4-amino-3-nitrophenyl)-trimethylazanium chloride (CID 157061200) is (4-amino-3-nitrophenyl)-trimethylazanium chloride.
What is the SMILES notation for (4-amino-3-nitrophenyl)-trimethylazanium chloride?
The canonical SMILES for (4-amino-3-nitrophenyl)-trimethylazanium chloride is C[N+](C)(C)c1ccc(N)c([N+](=O)[O-])c1.[Cl-].
What is the InChIKey of (4-amino-3-nitrophenyl)-trimethylazanium chloride?
The InChIKey is ABIUOTPXYCUVSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N3O2.ClH/c1-12(2,3)7-4-5-8(10)9(6-7)11(13)14;/h4-6H,10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (4-amino-3-nitrophenyl)-trimethylazanium chloride?
(4-amino-3-nitrophenyl)-trimethylazanium chloride has a molecular weight of 231.68 g/mol, XLogP of -1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-trimethylazanium chloride is sourced from PubChem (CID 157061200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).