N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide

C12H10N4O3 — CID 69180461

IUPACN-methyl-3-nitro-N-pyrimidin-5-ylbenzamide
SMILESCN(C(=O)c1cccc([N+](=O)[O-])c1)c1cncnc1
InChIInChI=1S/C12H10N4O3/c1-15(11-6-13-8-14-7-11)12(17)9-3-2-4-10(5-9)16(18)19/h2-8H,1H3
InChIKeyLCNCSYYJOSTFQY-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.66
Rot. Bonds3

About N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide

N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide (PubChem CID 69180461) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-N-pyrimidin-5-ylbenzamide
PubChem CID69180461
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC NameN-methyl-3-nitro-N-pyrimidin-5-ylbenzamide
SMILESCN(C(=O)c1cccc([N+](=O)[O-])c1)c1cncnc1
InChIInChI=1S/C12H10N4O3/c1-15(11-6-13-8-14-7-11)12(17)9-3-2-4-10(5-9)16(18)19/h2-8H,1H3
InChIKeyLCNCSYYJOSTFQY-UHFFFAOYSA-N
XLogP1.66
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.66
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'}

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Related Compounds

N-(4-cyanophenyl)-N-methyl-3-nitrobenzamide
CID 62983456
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
N-methyl-4-nitro-N-pyridin-3-ylbenzamide
CID 59607131
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
N-tert-butyl-3-nitrobenzohydrazide
CID 134113421
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19452066
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 43595788
N-methyl-4-(5-methyl-3,4-dihydropyrazol-2-yl)-N-(3-nitrophenyl)benzamide
CID 84590046
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
2,6-dichloro-N-methyl-N-(4-nitrophenyl)pyridine-4-carboxamide
CID 43090842
(N-(3-nitrobenzoyl)anilino) acetate
CID 132609377

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide?
The IUPAC name of N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide (CID 69180461) is N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide.
What is the SMILES notation for N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide?
The canonical SMILES for N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide is CN(C(=O)c1cccc([N+](=O)[O-])c1)c1cncnc1.
What is the InChIKey of N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide?
The InChIKey is LCNCSYYJOSTFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-15(11-6-13-8-14-7-11)12(17)9-3-2-4-10(5-9)16(18)19/h2-8H,1H3.
What are the key properties of N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide?
N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide has a molecular weight of 258.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 69180461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).