3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide

C12H12Cl2N2O4 — CID 115769316

IUPAC3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide
SMILESCC1(NC(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)CCOC1
InChIInChI=1S/C12H12Cl2N2O4/c1-12(2-3-20-6-12)15-11(17)7-4-8(13)10(14)9(5-7)16(18)19/h4-5H,2-3,6H2,1H3,(H,15,17)
InChIKeyMQNRABPNQAWSKN-UHFFFAOYSA-N
MW319.14 g/mol
LogP2.81
Rot. Bonds3

About 3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide

3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide (PubChem CID 115769316) has the molecular formula C12H12Cl2N2O4 and a molecular weight of 319.14 g/mol. Its IUPAC name is 3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide
PubChem CID115769316
Molecular FormulaC12H12Cl2N2O4
Molecular Weight319.14 g/mol
Exact Mass318.02
IUPAC Name3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide
SMILESCC1(NC(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)CCOC1
InChIInChI=1S/C12H12Cl2N2O4/c1-12(2-3-20-6-12)15-11(17)7-4-8(13)10(14)9(5-7)16(18)19/h4-5H,2-3,6H2,1H3,(H,15,17)
InChIKeyMQNRABPNQAWSKN-UHFFFAOYSA-N
XLogP2.81
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3,4-dichloro-N-[(3-methyloxetan-3-yl)methyl]-5-nitrobenzamide
CID 78956967
4-amino-3,5-dichloro-N-(3-methyloxolan-3-yl)benzamide
CID 113343145
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide
CID 115769248
3,4-dichloro-N-morpholin-4-yl-5-nitrobenzamide
CID 78906552
2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107122300
3-chloro-4-iodo-N-(3-methyloxolan-3-yl)benzamide
CID 103852243
4-chloro-N-(1-methylcyclopropyl)-3-nitrobenzamide
CID 18712030
2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107123346
3,5-dibromo-N-(3-methyloxolan-3-yl)benzamide
CID 103909392
6-amino-5-chloro-N-(3-methyloxolan-3-yl)pyridine-3-carboxamide
CID 113338583
2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107122299

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide (CID 115769316) is 3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide is CC1(NC(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)CCOC1.
What is the InChIKey of 3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide?
The InChIKey is MQNRABPNQAWSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O4/c1-12(2-3-20-6-12)15-11(17)7-4-8(13)10(14)9(5-7)16(18)19/h4-5H,2-3,6H2,1H3,(H,15,17).
What are the key properties of 3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide?
3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide has a molecular weight of 319.14 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide is sourced from PubChem (CID 115769316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).