2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate

C14H14N2O5 — CID 57331450

IUPAC2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate
SMILESC#Cc1ccc(C(=O)NC(=O)OCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O5/c1-4-10-5-6-11(7-12(10)16(19)20)13(17)15-14(18)21-8-9(2)3/h1,5-7,9H,8H2,2-3H3,(H,15,17,18)
InChIKeyBKBPHRYFCGVGAK-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.10
Rot. Bonds4

About 2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate

2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate (PubChem CID 57331450) has the molecular formula C14H14N2O5 and a molecular weight of 290.27 g/mol. Its IUPAC name is 2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate
PubChem CID57331450
Molecular FormulaC14H14N2O5
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate
SMILESC#Cc1ccc(C(=O)NC(=O)OCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O5/c1-4-10-5-6-11(7-12(10)16(19)20)13(17)15-14(18)21-8-9(2)3/h1,5-7,9H,8H2,2-3H3,(H,15,17,18)
InChIKeyBKBPHRYFCGVGAK-UHFFFAOYSA-N
XLogP2.10
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-ethynyl-N,N-dimethyl-3-nitrobenzamide
CID 57331452
2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 1184408
N-methyl-3-nitro-4-prop-1-ynylbenzamide
CID 57331532
2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605
methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 95149393
4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine
CID 158640072
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
CID 82064102
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate?
The IUPAC name of 2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate (CID 57331450) is 2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate.
What is the SMILES notation for 2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate?
The canonical SMILES for 2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate is C#Cc1ccc(C(=O)NC(=O)OCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate?
The InChIKey is BKBPHRYFCGVGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-4-10-5-6-11(7-12(10)16(19)20)13(17)15-14(18)21-8-9(2)3/h1,5-7,9H,8H2,2-3H3,(H,15,17,18).
What are the key properties of 2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate?
2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate has a molecular weight of 290.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate is sourced from PubChem (CID 57331450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).