(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride

C12H9ClN2O4 — CID 158035461

IUPAC(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
SMILESCl.O=C(Oc1cccc([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C12H8N2O4.ClH/c15-12(9-3-2-6-13-8-9)18-11-5-1-4-10(7-11)14(16)17;/h1-8H;1H
InChIKeyFHRRCXFGEWHCBX-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.63
Rot. Bonds3

About (3-nitrophenyl) pyridine-3-carboxylate;hydrochloride

(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride (PubChem CID 158035461) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is (3-nitrophenyl) pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
PubChem CID158035461
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
SMILESCl.O=C(Oc1cccc([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C12H8N2O4.ClH/c15-12(9-3-2-6-13-8-9)18-11-5-1-4-10(7-11)14(16)17;/h1-8H;1H
InChIKeyFHRRCXFGEWHCBX-UHFFFAOYSA-N
XLogP2.63
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2326727
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
CID 88940674
naphthalen-2-yl 3-nitrobenzoate
CID 591453
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
(2-iodo-5-nitrophenyl)-pyridin-3-ylmethanone
CID 134638297
(3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate
CID 8881114
[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate
CID 769957
(3-nitrophenyl) 4-(2-methylpropoxy)benzoate
CID 23011610
tripyridin-3-yl benzene-1,3,5-tricarboxylate
CID 102031459

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) pyridine-3-carboxylate;hydrochloride?
The IUPAC name of (3-nitrophenyl) pyridine-3-carboxylate;hydrochloride (CID 158035461) is (3-nitrophenyl) pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for (3-nitrophenyl) pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for (3-nitrophenyl) pyridine-3-carboxylate;hydrochloride is Cl.O=C(Oc1cccc([N+](=O)[O-])c1)c1cccnc1.
What is the InChIKey of (3-nitrophenyl) pyridine-3-carboxylate;hydrochloride?
The InChIKey is FHRRCXFGEWHCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4.ClH/c15-12(9-3-2-6-13-8-9)18-11-5-1-4-10(7-11)14(16)17;/h1-8H;1H.
What are the key properties of (3-nitrophenyl) pyridine-3-carboxylate;hydrochloride?
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride has a molecular weight of 280.67 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 158035461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).