methyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid

C14H21N3O4 — CID 146303840

IUPACmethyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid
SMILESCC(C)c1cc(CN(C)C(=O)O)nc(C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-8(2)11-6-10(7-16(5)14(18)19)15-12(9(3)4)13(11)17(20)21/h6,8-9H,7H2,1-5H3,(H,18,19)
InChIKeyRBWUSIZFJVVTBN-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.35
Rot. Bonds5

About methyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid

methyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid (PubChem CID 146303840) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid
PubChem CID146303840
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namemethyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid
SMILESCC(C)c1cc(CN(C)C(=O)O)nc(C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-8(2)11-6-10(7-16(5)14(18)19)15-12(9(3)4)13(11)17(20)21/h6,8-9H,7H2,1-5H3,(H,18,19)
InChIKeyRBWUSIZFJVVTBN-UHFFFAOYSA-N
XLogP3.35
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[5-amino-4,6-di(propan-2-yl)-2-pyridinyl]methyl-methylcarbamic acid
CID 146303842
methyl-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamic acid
CID 146303885
6-methyl-3-nitro-2,4-di(propan-2-yl)pyridine
CID 146312275
tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate
CID 156694765
[6-(4-fluorophenyl)-2-propan-2-ylpyrimidin-4-yl]methyl-methylcarbamic acid
CID 141168025
2-[methyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol
CID 66019201
4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid
CID 104571756
1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
CID 66022587
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one
CID 66012930
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid
CID 66017778
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458

Frequently Asked Questions

What is the IUPAC name of methyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid?
The IUPAC name of methyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid (CID 146303840) is methyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid.
What is the SMILES notation for methyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid?
The canonical SMILES for methyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid is CC(C)c1cc(CN(C)C(=O)O)nc(C(C)C)c1[N+](=O)[O-].
What is the InChIKey of methyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid?
The InChIKey is RBWUSIZFJVVTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-8(2)11-6-10(7-16(5)14(18)19)15-12(9(3)4)13(11)17(20)21/h6,8-9H,7H2,1-5H3,(H,18,19).
What are the key properties of methyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid?
methyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid has a molecular weight of 295.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid is sourced from PubChem (CID 146303840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).