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

C11H9Cl3N4O2 — CID 133380325

IUPAC3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine
SMILESCn1c(CNc2ncc([N+](=O)[O-])cc2Cl)cc(Cl)c1Cl
InChIInChI=1S/C11H9Cl3N4O2/c1-17-6(2-8(12)10(17)14)4-15-11-9(13)3-7(5-16-11)18(19)20/h2-3,5H,4H2,1H3,(H,15,16)
InChIKeyDSYXYYSBOWJFRE-UHFFFAOYSA-N
MW335.58 g/mol
LogP3.90
Rot. Bonds4

About 3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine

3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine (PubChem CID 133380325) has the molecular formula C11H9Cl3N4O2 and a molecular weight of 335.58 g/mol. Its IUPAC name is 3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine
PubChem CID133380325
Molecular FormulaC11H9Cl3N4O2
Molecular Weight335.58 g/mol
Exact Mass333.98
IUPAC Name3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine
SMILESCn1c(CNc2ncc([N+](=O)[O-])cc2Cl)cc(Cl)c1Cl
InChIInChI=1S/C11H9Cl3N4O2/c1-17-6(2-8(12)10(17)14)4-15-11-9(13)3-7(5-16-11)18(19)20/h2-3,5H,4H2,1H3,(H,15,16)
InChIKeyDSYXYYSBOWJFRE-UHFFFAOYSA-N
XLogP3.90
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
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

3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449211
3-chloro-N-(2-methylpentan-2-yl)-5-nitropyridin-2-amine
CID 113238793
3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine
CID 103679906
3-chloro-5-nitro-N-[(E)-pent-3-enyl]pyridin-2-amine
CID 103679882
3-chloro-N-(3-methylsulfinylpropyl)-5-nitropyridin-2-amine
CID 113238811
2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(1-methylpyrazol-4-yl)ethanol
CID 133323518
1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol
CID 103679852
4-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 113244218
3-chloro-N-(3-methoxy-2-methylpropyl)-5-nitropyridin-2-amine
CID 113238783
1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol
CID 133326381
3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 113462858
3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine
CID 113245601

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine (CID 133380325) is 3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine is Cn1c(CNc2ncc([N+](=O)[O-])cc2Cl)cc(Cl)c1Cl.
What is the InChIKey of 3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine?
The InChIKey is DSYXYYSBOWJFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N4O2/c1-17-6(2-8(12)10(17)14)4-15-11-9(13)3-7(5-16-11)18(19)20/h2-3,5H,4H2,1H3,(H,15,16).
What are the key properties of 3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine?
3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine has a molecular weight of 335.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 133380325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).