ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane

C10H21NO2 — CID 142945468

IUPACethane;(4Z)-2-methylhexa-2,4-diene;nitromethane
SMILESC/C=C\C=C(C)C.CC.C[N+](=O)[O-]
InChIInChI=1S/C7H12.C2H6.CH3NO2/c1-4-5-6-7(2)3;1-2;1-2(3)4/h4-6H,1-3H3;1-2H3;1H3/b5-4-;;
InChIKeyJWQNLTLJIQBRKK-WNCVTPEDSA-N
MW187.28 g/mol
LogP3.45
Rot. Bonds1

About ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane

ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane (PubChem CID 142945468) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane.

Molecular Properties

Compound Nameethane;(4Z)-2-methylhexa-2,4-diene;nitromethane
PubChem CID142945468
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Nameethane;(4Z)-2-methylhexa-2,4-diene;nitromethane
SMILESC/C=C\C=C(C)C.CC.C[N+](=O)[O-]
InChIInChI=1S/C7H12.C2H6.CH3NO2/c1-4-5-6-7(2)3;1-2;1-2(3)4/h4-6H,1-3H3;1-2H3;1H3/b5-4-;;
InChIKeyJWQNLTLJIQBRKK-WNCVTPEDSA-N
XLogP3.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 53.45
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane?
The IUPAC name of ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane (CID 142945468) is ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane.
What is the SMILES notation for ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane?
The canonical SMILES for ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane is C/C=C\C=C(C)C.CC.C[N+](=O)[O-].
What is the InChIKey of ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane?
The InChIKey is JWQNLTLJIQBRKK-WNCVTPEDSA-N. The full InChI is InChI=1S/C7H12.C2H6.CH3NO2/c1-4-5-6-7(2)3;1-2;1-2(3)4/h4-6H,1-3H3;1-2H3;1H3/b5-4-;;.
What are the key properties of ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane?
ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane has a molecular weight of 187.28 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane is sourced from PubChem (CID 142945468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).