tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate

C13H17N3O4 — CID 141133755

IUPACtert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate
SMILESC=C(Cc1ccncc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C13H17N3O4/c1-9(15-12(17)20-13(2,3)4)7-10-5-6-14-8-11(10)16(18)19/h5-6,8H,1,7H2,2-4H3,(H,15,17)
InChIKeyIVODZBPOFAMTIG-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate

tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate (PubChem CID 141133755) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate
PubChem CID141133755
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nametert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate
SMILESC=C(Cc1ccncc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C13H17N3O4/c1-9(15-12(17)20-13(2,3)4)7-10-5-6-14-8-11(10)16(18)19/h5-6,8H,1,7H2,2-4H3,(H,15,17)
InChIKeyIVODZBPOFAMTIG-UHFFFAOYSA-N
XLogP2.57
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.57
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'}

Analyze tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]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

ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate
CID 66702598
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
CID 10870180
N-(2-methylprop-2-enyl)-3-nitropyridin-4-amine
CID 114617697
N-(2-hydroxy-2-methylpropyl)-3-nitropyridine-4-carboxamide
CID 70098140
4-(2-methylpropyl)-3-nitropyridine
CID 165439022
tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 68919438
tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate
CID 59455770
N-(2-chloroprop-2-enyl)-3-nitropyridin-4-amine
CID 115637264
4-tert-butyl-3-nitropyridine
CID 59463874
tert-butyl N-(4-methoxypyridine-3-carbonyl)carbamate
CID 155774608
tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate
CID 141078611
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate (CID 141133755) is tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate is C=C(Cc1ccncc1[N+](=O)[O-])NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate?
The InChIKey is IVODZBPOFAMTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9(15-12(17)20-13(2,3)4)7-10-5-6-14-8-11(10)16(18)19/h5-6,8H,1,7H2,2-4H3,(H,15,17).
What are the key properties of tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate?
tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate has a molecular weight of 279.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate is sourced from PubChem (CID 141133755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).