2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline

C12H13ClN4O2 — CID 66135647

IUPAC2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline
SMILESCCn1cncc1CNc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H13ClN4O2/c1-2-16-8-14-6-10(16)7-15-12-5-9(17(18)19)3-4-11(12)13/h3-6,8,15H,2,7H2,1H3
InChIKeyZQYSDQYVSSTRKV-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.08
Rot. Bonds5

About 2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline

2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline (PubChem CID 66135647) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline
PubChem CID66135647
Molecular FormulaC12H13ClN4O2
Molecular Weight280.71 g/mol
Exact Mass280.07
IUPAC Name2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline
SMILESCCn1cncc1CNc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H13ClN4O2/c1-2-16-8-14-6-10(16)7-15-12-5-9(17(18)19)3-4-11(12)13/h3-6,8,15H,2,7H2,1H3
InChIKeyZQYSDQYVSSTRKV-UHFFFAOYSA-N
XLogP3.08
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.08
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

2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132333
2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66129353
N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline
CID 66134402
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
4-chloro-2-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66134399
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791
2-chloro-N-[(2-ethylphenyl)methyl]-5-nitroaniline
CID 63444733
N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline
CID 66133434
2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571413
2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline
CID 83076377
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline?
The IUPAC name of 2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline (CID 66135647) is 2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline?
The canonical SMILES for 2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline is CCn1cncc1CNc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline?
The InChIKey is ZQYSDQYVSSTRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-2-16-8-14-6-10(16)7-15-12-5-9(17(18)19)3-4-11(12)13/h3-6,8,15H,2,7H2,1H3.
What are the key properties of 2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline?
2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline has a molecular weight of 280.71 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 66135647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).