(1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde

C10H17NO3 — CID 11183236

IUPAC(1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde
SMILESCC1(C)CCC[C@]1(C=O)CC[N+](=O)[O-]
InChIInChI=1S/C10H17NO3/c1-9(2)4-3-5-10(9,8-12)6-7-11(13)14/h8H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyNUQRFBMQFCQZTF-SNVBAGLBSA-N
MW199.25 g/mol
LogP2.05
Rot. Bonds4

About (1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde

(1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde (PubChem CID 11183236) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde
PubChem CID11183236
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde
SMILESCC1(C)CCC[C@]1(C=O)CC[N+](=O)[O-]
InChIInChI=1S/C10H17NO3/c1-9(2)4-3-5-10(9,8-12)6-7-11(13)14/h8H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyNUQRFBMQFCQZTF-SNVBAGLBSA-N
XLogP2.05
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde?
The IUPAC name of (1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde (CID 11183236) is (1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde.
What is the SMILES notation for (1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde?
The canonical SMILES for (1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde is CC1(C)CCC[C@]1(C=O)CC[N+](=O)[O-].
What is the InChIKey of (1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde?
The InChIKey is NUQRFBMQFCQZTF-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-9(2)4-3-5-10(9,8-12)6-7-11(13)14/h8H,3-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde?
(1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde has a molecular weight of 199.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde is sourced from PubChem (CID 11183236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).