2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide

C13H10Cl3N3O3 — CID 167871786

IUPAC2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide
SMILESCn1c(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H10Cl3N3O3/c1-18-8(5-11(15)12(18)16)6-17-13(20)9-4-7(19(21)22)2-3-10(9)14/h2-5H,6H2,1H3,(H,17,20)
InChIKeyZNDONVFMVSCZAZ-UHFFFAOYSA-N
MW362.60 g/mol
LogP3.82
Rot. Bonds4

About 2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide

2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide (PubChem CID 167871786) has the molecular formula C13H10Cl3N3O3 and a molecular weight of 362.60 g/mol. Its IUPAC name is 2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide
PubChem CID167871786
Molecular FormulaC13H10Cl3N3O3
Molecular Weight362.60 g/mol
Exact Mass360.98
IUPAC Name2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide
SMILESCn1c(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc(Cl)c1Cl
InChIInChI=1S/C13H10Cl3N3O3/c1-18-8(5-11(15)12(18)16)6-17-13(20)9-4-7(19(21)22)2-3-10(9)14/h2-5H,6H2,1H3,(H,17,20)
InChIKeyZNDONVFMVSCZAZ-UHFFFAOYSA-N
XLogP3.82
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.60
LogP ≤ 53.82
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

2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302246
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
CID 79531298
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide
CID 121122574
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918
2-chloro-N-[(2-fluorophenyl)methyl]-5-nitrobenzamide
CID 4794287
2-chloro-5-nitro-N-prop-2-enylbenzamide
CID 2390073
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide (CID 167871786) is 2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide is Cn1c(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc(Cl)c1Cl.
What is the InChIKey of 2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide?
The InChIKey is ZNDONVFMVSCZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3N3O3/c1-18-8(5-11(15)12(18)16)6-17-13(20)9-4-7(19(21)22)2-3-10(9)14/h2-5H,6H2,1H3,(H,17,20).
What are the key properties of 2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide?
2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide has a molecular weight of 362.60 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 167871786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).