3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate

C13H14N4O4 — CID 10732219

IUPAC3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)OCCCc1cnc[nH]1
InChIInChI=1S/C13H14N4O4/c18-13(21-6-2-4-11-8-14-9-15-11)16-10-3-1-5-12(7-10)17(19)20/h1,3,5,7-9H,2,4,6H2,(H,14,15)(H,16,18)
InChIKeyIXZVARDZBBMVPA-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.50
Rot. Bonds6

About 3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate

3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate (PubChem CID 10732219) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate
PubChem CID10732219
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)OCCCc1cnc[nH]1
InChIInChI=1S/C13H14N4O4/c18-13(21-6-2-4-11-8-14-9-15-11)16-10-3-1-5-12(7-10)17(19)20/h1,3,5,7-9H,2,4,6H2,(H,14,15)(H,16,18)
InChIKeyIXZVARDZBBMVPA-UHFFFAOYSA-N
XLogP2.50
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

Phenyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10060425
(4-Iodo-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10474353
(4-Fluoro-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10611565
(4-Amino-benzyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10731042
Phenyl-thiocarbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10753897
1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one
CID 10662023
(4-Chloro-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10062176
1-{[2-(1H-Imidazol-4-yl)ethyl]amino}-4-nitrobenzene
CID 10421444
p-Tolyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10491513
(3-Iodo-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10642941
(4-Nitro-benzyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10662264
3-(1H-imidazol-4-yl)propyl N-benzylcarbamate
CID 10682710

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate (CID 10732219) is 3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate is O=C(Nc1cccc([N+](=O)[O-])c1)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate?
The InChIKey is IXZVARDZBBMVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-13(21-6-2-4-11-8-14-9-15-11)16-10-3-1-5-12(7-10)17(19)20/h1,3,5,7-9H,2,4,6H2,(H,14,15)(H,16,18).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate?
3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate has a molecular weight of 290.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-(3-nitrophenyl)carbamate is sourced from PubChem (CID 10732219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).