4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline

C13H15ClN4O3 — CID 18402613

IUPAC4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline
SMILESCOc1cc(NCCCn2ccnc2)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H15ClN4O3/c1-21-13-8-11(12(18(19)20)7-10(13)14)16-3-2-5-17-6-4-15-9-17/h4,6-9,16H,2-3,5H2,1H3
InChIKeyCFOHRMAMAFGVQH-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.96
Rot. Bonds7

About 4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline

4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline (PubChem CID 18402613) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is 4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline
PubChem CID18402613
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline
SMILESCOc1cc(NCCCn2ccnc2)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H15ClN4O3/c1-21-13-8-11(12(18(19)20)7-10(13)14)16-3-2-5-17-6-4-15-9-17/h4,6-9,16H,2-3,5H2,1H3
InChIKeyCFOHRMAMAFGVQH-UHFFFAOYSA-N
XLogP2.96
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline?
The IUPAC name of 4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline (CID 18402613) is 4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline?
The canonical SMILES for 4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline is COc1cc(NCCCn2ccnc2)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline?
The InChIKey is CFOHRMAMAFGVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3/c1-21-13-8-11(12(18(19)20)7-10(13)14)16-3-2-5-17-6-4-15-9-17/h4,6-9,16H,2-3,5H2,1H3.
What are the key properties of 4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline?
4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline has a molecular weight of 310.74 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-imidazol-1-ylpropyl)-5-methoxy-2-nitroaniline is sourced from PubChem (CID 18402613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).