C11H15N3O3 — CID 171371571

IUPAC—
SMILESCC(C)(C)c1ccc(NC(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O3/c1-11(2,3)7-4-5-8(13-10(12)15)9(6-7)14(16)17/h4-6H,1-3H3,(H3,12,13,15)
InChIKeyIEHBZCPGASZBOK-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.38
Rot. Bonds2

About

(PubChem CID 171371571) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol.

Molecular Properties

Compound Name
PubChem CID171371571
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name—
SMILESCC(C)(C)c1ccc(NC(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O3/c1-11(2,3)7-4-5-8(13-10(12)15)9(6-7)14(16)17/h4-6H,1-3H3,(H3,12,13,15)
InChIKeyIEHBZCPGASZBOK-UHFFFAOYSA-N
XLogP2.38
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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CID 139892263
N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane
CID 164905537
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CID 159365947
1-(4-tert-butyl-2-nitroanilino)-3-chloropropan-2-ol
CID 168601365
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
4-tert-butyl-2-nitrophenolate
CID 101202828
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
(2-methyl-3-nitrophenyl)urea
CID 22416531
N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide
CID 69272436
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045

Frequently Asked Questions

What is the IUPAC name of ?
The IUPAC name of (CID 171371571) is not available.
What is the SMILES notation for ?
The canonical SMILES for is CC(C)(C)c1ccc(NC(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of ?
The InChIKey is IEHBZCPGASZBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-11(2,3)7-4-5-8(13-10(12)15)9(6-7)14(16)17/h4-6H,1-3H3,(H3,12,13,15).
What are the key properties of ?
has a molecular weight of 237.26 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for is sourced from PubChem (CID 171371571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).