tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide

C15H21N3O7 — CID 159405192

IUPACtert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide
SMILESCc1ccc([N+](=O)[O-])c(OCCCNC(=O)OC(C)(C)C)n1.O=C=O
InChIInChI=1S/C14H21N3O5.CO2/c1-10-6-7-11(17(19)20)12(16-10)21-9-5-8-15-13(18)22-14(2,3)4;2-1-3/h6-7H,5,8-9H2,1-4H3,(H,15,18);
InChIKeyLNWCMIHTEZJIPM-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.01
Rot. Bonds6

About tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide

tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide (PubChem CID 159405192) has the molecular formula C15H21N3O7 and a molecular weight of 355.35 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide
PubChem CID159405192
Molecular FormulaC15H21N3O7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Nametert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide
SMILESCc1ccc([N+](=O)[O-])c(OCCCNC(=O)OC(C)(C)C)n1.O=C=O
InChIInChI=1S/C14H21N3O5.CO2/c1-10-6-7-11(17(19)20)12(16-10)21-9-5-8-15-13(18)22-14(2,3)4;2-1-3/h6-7H,5,8-9H2,1-4H3,(H,15,18);
InChIKeyLNWCMIHTEZJIPM-UHFFFAOYSA-N
XLogP2.01
TPSA137.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

N-[2-[(6-methyl-3-nitro-2-pyridinyl)oxy]ethyl]propan-1-amine
CID 81137582
2-ethoxy-6-methyl-3-nitropyridine
CID 133057492
tert-butyl N-[2-[(2,6-dimethyl-3-pyridinyl)oxy]ethyl]carbamate;ethane
CID 142077539
tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate
CID 166453871
tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 59312893
tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
CID 66747127
tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
CID 175095293
O-(6-methyl-3-nitro-2-pyridinyl)hydroxylamine
CID 81137851
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate
CID 68799850
5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid
CID 167506055

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide?
The IUPAC name of tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide (CID 159405192) is tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide.
What is the SMILES notation for tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide?
The canonical SMILES for tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide is Cc1ccc([N+](=O)[O-])c(OCCCNC(=O)OC(C)(C)C)n1.O=C=O.
What is the InChIKey of tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide?
The InChIKey is LNWCMIHTEZJIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5.CO2/c1-10-6-7-11(17(19)20)12(16-10)21-9-5-8-15-13(18)22-14(2,3)4;2-1-3/h6-7H,5,8-9H2,1-4H3,(H,15,18);.
What are the key properties of tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide?
tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide has a molecular weight of 355.35 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide is sourced from PubChem (CID 159405192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).