3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate

C14H16N4O4 — CID 10662264

IUPAC3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C14H16N4O4/c19-14(22-7-1-2-12-9-15-10-17-12)16-8-11-3-5-13(6-4-11)18(20)21/h3-6,9-10H,1-2,7-8H2,(H,15,17)(H,16,19)
InChIKeyQNNVSXXEEQBKFA-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.18
Rot. Bonds7

About 3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate

3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate (PubChem CID 10662264) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate
PubChem CID10662264
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C14H16N4O4/c19-14(22-7-1-2-12-9-15-10-17-12)16-8-11-3-5-13(6-4-11)18(20)21/h3-6,9-10H,1-2,7-8H2,(H,15,17)(H,16,19)
InChIKeyQNNVSXXEEQBKFA-UHFFFAOYSA-N
XLogP2.18
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate (CID 10662264) is 3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate is O=C(NCc1ccc([N+](=O)[O-])cc1)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate?
The InChIKey is QNNVSXXEEQBKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c19-14(22-7-1-2-12-9-15-10-17-12)16-8-11-3-5-13(6-4-11)18(20)21/h3-6,9-10H,1-2,7-8H2,(H,15,17)(H,16,19).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate?
3-(1H-imidazol-5-yl)propyl N-[(4-nitrophenyl)methyl]carbamate has a molecular weight of 304.31 g/mol, XLogP of 2.18, 7 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-[(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 10662264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).