1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene

C11H17NO2 — CID 59782249

IUPAC1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene
SMILESCC[C@H](C)CC1C=C([N+](=O)[O-])C=C1C
InChIInChI=1S/C11H17NO2/c1-4-8(2)5-10-7-11(12(13)14)6-9(10)3/h6-8,10H,4-5H2,1-3H3/t8-,10?/m0/s1
InChIKeyCDWMKTVPMMZEEB-PEHGTWAWSA-N
MW195.26 g/mol
LogP3.16
Rot. Bonds4

About 1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene

1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene (PubChem CID 59782249) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene.

Molecular Properties

Compound Name1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene
PubChem CID59782249
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene
SMILESCC[C@H](C)CC1C=C([N+](=O)[O-])C=C1C
InChIInChI=1S/C11H17NO2/c1-4-8(2)5-10-7-11(12(13)14)6-9(10)3/h6-8,10H,4-5H2,1-3H3/t8-,10?/m0/s1
InChIKeyCDWMKTVPMMZEEB-PEHGTWAWSA-N
XLogP3.16
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene
CID 59782248
N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide
CID 10157694
1-methyl-5-(2-methylbutyl)cyclopentene
CID 163754546
6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine
CID 114071217
4-methyl-N-(2-methylbutyl)-5-nitropyridin-2-amine
CID 79176219
5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
2-(3-chloropentan-2-yl)-5-methyl-3-nitropyridine
CID 66278767
N-(2-methylbutyl)-2-nitroaniline
CID 43718114
N-ethyl-3-(5-nitropyrimidin-2-yl)butan-2-amine
CID 63199611
3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid
CID 79479954
1-methyl-3-nitrocyclopenta-1,3-diene
CID 59035933

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene?
The IUPAC name of 1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene (CID 59782249) is 1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene.
What is the SMILES notation for 1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene?
The canonical SMILES for 1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene is CC[C@H](C)CC1C=C([N+](=O)[O-])C=C1C.
What is the InChIKey of 1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene?
The InChIKey is CDWMKTVPMMZEEB-PEHGTWAWSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-8(2)5-10-7-11(12(13)14)6-9(10)3/h6-8,10H,4-5H2,1-3H3/t8-,10?/m0/s1.
What are the key properties of 1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene?
1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene has a molecular weight of 195.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene is sourced from PubChem (CID 59782249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).