(2-amino-4-nitrophenyl)-pyridin-2-ylmethanone

C12H9N3O3 — CID 118836157

IUPAC(2-amino-4-nitrophenyl)-pyridin-2-ylmethanone
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)c1ccccn1
InChIInChI=1S/C12H9N3O3/c13-10-7-8(15(17)18)4-5-9(10)12(16)11-3-1-2-6-14-11/h1-7H,13H2
InChIKeyMKDHOLNGVMNWND-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.80
Rot. Bonds3

About (2-amino-4-nitrophenyl)-pyridin-2-ylmethanone

(2-amino-4-nitrophenyl)-pyridin-2-ylmethanone (PubChem CID 118836157) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is (2-amino-4-nitrophenyl)-pyridin-2-ylmethanone.

Molecular Properties

Compound Name(2-amino-4-nitrophenyl)-pyridin-2-ylmethanone
PubChem CID118836157
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name(2-amino-4-nitrophenyl)-pyridin-2-ylmethanone
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)c1ccccn1
InChIInChI=1S/C12H9N3O3/c13-10-7-8(15(17)18)4-5-9(10)12(16)11-3-1-2-6-14-11/h1-7H,13H2
InChIKeyMKDHOLNGVMNWND-UHFFFAOYSA-N
XLogP1.80
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'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

(2-methyl-5-nitrophenyl)-pyridin-2-ylmethanone
CID 118813911
[5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
CID 118830643
(2-amino-5-hydroxyphenyl)-pyridin-2-ylmethanone
CID 118808080
(2-amino-5-methoxyphenyl)-pyridin-2-ylmethanone
CID 105485471
2-amino-4-nitrobenzohydrazide
CID 3575645
2-(2-bromophenyl)sulfanyl-5-nitroaniline
CID 62508141
2-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 55080116
(2-amino-5-nitrophenyl)-(2-nitrophenyl)methanone
CID 11580100
(2-amino-3-hydroxyphenyl)-pyridin-2-ylmethanone
CID 118841909
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
CID 62506127
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690
2-amino-N-(2,2-diphenylethyl)-4-nitrobenzamide
CID 139822137

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-nitrophenyl)-pyridin-2-ylmethanone?
The IUPAC name of (2-amino-4-nitrophenyl)-pyridin-2-ylmethanone (CID 118836157) is (2-amino-4-nitrophenyl)-pyridin-2-ylmethanone.
What is the SMILES notation for (2-amino-4-nitrophenyl)-pyridin-2-ylmethanone?
The canonical SMILES for (2-amino-4-nitrophenyl)-pyridin-2-ylmethanone is Nc1cc([N+](=O)[O-])ccc1C(=O)c1ccccn1.
What is the InChIKey of (2-amino-4-nitrophenyl)-pyridin-2-ylmethanone?
The InChIKey is MKDHOLNGVMNWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c13-10-7-8(15(17)18)4-5-9(10)12(16)11-3-1-2-6-14-11/h1-7H,13H2.
What are the key properties of (2-amino-4-nitrophenyl)-pyridin-2-ylmethanone?
(2-amino-4-nitrophenyl)-pyridin-2-ylmethanone has a molecular weight of 243.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-nitrophenyl)-pyridin-2-ylmethanone is sourced from PubChem (CID 118836157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).