N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C18H18N4O5 — CID 26796727

IUPACN-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5/c1-12-14(5-4-6-15(12)21(24)25)19-18(23)13-7-8-16(17(11-13)22(26)27)20-9-2-3-10-20/h4-8,11H,2-3,9-10H2,1H3,(H,19,23)
InChIKeyKGNCXQYLVCCMAH-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.66
Rot. Bonds5

About N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 26796727) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID26796727
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC NameN-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5/c1-12-14(5-4-6-15(12)21(24)25)19-18(23)13-7-8-16(17(11-13)22(26)27)20-9-2-3-10-20/h4-8,11H,2-3,9-10H2,1H3,(H,19,23)
InChIKeyKGNCXQYLVCCMAH-UHFFFAOYSA-N
XLogP3.66
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005
N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2945774
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510249

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 26796727) is N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is KGNCXQYLVCCMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-12-14(5-4-6-15(12)21(24)25)19-18(23)13-7-8-16(17(11-13)22(26)27)20-9-2-3-10-20/h4-8,11H,2-3,9-10H2,1H3,(H,19,23).
What are the key properties of N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 370.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 26796727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).