benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate

C17H14N2O5 — CID 53254343

IUPACbenzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate
SMILESO=C(NOCC#Cc1ccccc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C17H14N2O5/c20-17(23-13-14-7-2-1-3-8-14)18-24-12-6-10-15-9-4-5-11-16(15)19(21)22/h1-5,7-9,11H,12-13H2,(H,18,20)
InChIKeyCRLKLPRQOACONO-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.80
Rot. Bonds5

About benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate

benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate (PubChem CID 53254343) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate
PubChem CID53254343
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Namebenzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate
SMILESO=C(NOCC#Cc1ccccc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C17H14N2O5/c20-17(23-13-14-7-2-1-3-8-14)18-24-12-6-10-15-9-4-5-11-16(15)19(21)22/h1-5,7-9,11H,12-13H2,(H,18,20)
InChIKeyCRLKLPRQOACONO-UHFFFAOYSA-N
XLogP2.80
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463474
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
1-nitro-2-(4-phenylbut-1-ynyl)benzene
CID 102320566
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672
(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481064
benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170463146
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate
CID 170463015
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate
CID 165125265
benzyl N-(4-nitroanilino)carbamate
CID 101274161
benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462906

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate?
The IUPAC name of benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate (CID 53254343) is benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate.
What is the SMILES notation for benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate?
The canonical SMILES for benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate is O=C(NOCC#Cc1ccccc1[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate?
The InChIKey is CRLKLPRQOACONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-17(23-13-14-7-2-1-3-8-14)18-24-12-6-10-15-9-4-5-11-16(15)19(21)22/h1-5,7-9,11H,12-13H2,(H,18,20).
What are the key properties of benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate?
benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate has a molecular weight of 326.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate is sourced from PubChem (CID 53254343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).