methyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate

C13H16N2O4 — CID 16664371

IUPACmethyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate
SMILESCOC(=O)N(CC=C(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-10(2)8-9-14(13(16)19-3)11-6-4-5-7-12(11)15(17)18/h4-8H,9H2,1-3H3
InChIKeyOJXVTBVTPNPNLC-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.13
Rot. Bonds4

About methyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate

methyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate (PubChem CID 16664371) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate.

Molecular Properties

Compound Namemethyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate
PubChem CID16664371
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate
SMILESCOC(=O)N(CC=C(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-10(2)8-9-14(13(16)19-3)11-6-4-5-7-12(11)15(17)18/h4-8H,9H2,1-3H3
InChIKeyOJXVTBVTPNPNLC-UHFFFAOYSA-N
XLogP3.13
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

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CID 175264471
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N,N-bis(methoxymethyl)-2-nitroaniline
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CID 102200978
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
2-(2-nitro-N-propylanilino)ethanol
CID 61426021
methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate
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CID 60829532

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate?
The IUPAC name of methyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate (CID 16664371) is methyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate.
What is the SMILES notation for methyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate?
The canonical SMILES for methyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate is COC(=O)N(CC=C(C)C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate?
The InChIKey is OJXVTBVTPNPNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-10(2)8-9-14(13(16)19-3)11-6-4-5-7-12(11)15(17)18/h4-8H,9H2,1-3H3.
What are the key properties of methyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate?
methyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate has a molecular weight of 264.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate is sourced from PubChem (CID 16664371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).