benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate

C19H18N2O5 — CID 170463237

IUPACbenzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
SMILESCOc1ccc([N+](=O)[O-])cc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H18N2O5/c1-25-18-11-10-17(21(23)24)13-16(18)9-5-6-12-20-19(22)26-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,20,22)
InChIKeyIXFONATUMTWZSU-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.27
Rot. Bonds6

About benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate

benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate (PubChem CID 170463237) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
PubChem CID170463237
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Namebenzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
SMILESCOc1ccc([N+](=O)[O-])cc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H18N2O5/c1-25-18-11-10-17(21(23)24)13-16(18)9-5-6-12-20-19(22)26-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,20,22)
InChIKeyIXFONATUMTWZSU-UHFFFAOYSA-N
XLogP3.27
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.27
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'}

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Related Compounds

benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463123
benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
CID 170463408
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672
benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463436
benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462509
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463474
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463482
2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463477
benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462865

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate (CID 170463237) is benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate is COc1ccc([N+](=O)[O-])cc1C#CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate?
The InChIKey is IXFONATUMTWZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-25-18-11-10-17(21(23)24)13-16(18)9-5-6-12-20-19(22)26-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,20,22).
What are the key properties of benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate?
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate has a molecular weight of 354.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).