tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate

C14H20N4O4 — CID 142529079

IUPACtert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate
SMILESCN(C)/C=C/c1cc(NC(=O)OC(C)(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)16-12-8-10(6-7-17(4)5)11(9-15-12)18(20)21/h6-9H,1-5H3,(H,15,16,19)/b7-6+
InChIKeyYPTWPOVIEKEUKD-VOTSOKGWSA-N
MW308.34 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate

tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate (PubChem CID 142529079) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate
PubChem CID142529079
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Nametert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate
SMILESCN(C)/C=C/c1cc(NC(=O)OC(C)(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)16-12-8-10(6-7-17(4)5)11(9-15-12)18(20)21/h6-9H,1-5H3,(H,15,16,19)/b7-6+
InChIKeyYPTWPOVIEKEUKD-VOTSOKGWSA-N
XLogP2.87
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate
CID 86602115
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(4-fluoro-5-formyl-2-pyridinyl)carbamate
CID 142536295
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930
(E)-N,N-dimethyl-2-(5-nitro-2-phenoxy-4-pyridinyl)ethenamine
CID 87240394
tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
CID 157043927
tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate
CID 162625012
tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate
CID 118996751
tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
CID 123844996
5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylic acid
CID 137407913
tert-butyl N-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)carbamate
CID 170899240

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate (CID 142529079) is tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate is CN(C)/C=C/c1cc(NC(=O)OC(C)(C)C)ncc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate?
The InChIKey is YPTWPOVIEKEUKD-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)16-12-8-10(6-7-17(4)5)11(9-15-12)18(20)21/h6-9H,1-5H3,(H,15,16,19)/b7-6+.
What are the key properties of tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate?
tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate has a molecular weight of 308.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate is sourced from PubChem (CID 142529079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).