butyl (Z)-2-(nitromethyl)but-2-enoate

C9H15NO4 — CID 14939264

IUPACbutyl (Z)-2-(nitromethyl)but-2-enoate
SMILESC/C=C(/C[N+](=O)[O-])C(=O)OCCCC
InChIInChI=1S/C9H15NO4/c1-3-5-6-14-9(11)8(4-2)7-10(12)13/h4H,3,5-7H2,1-2H3/b8-4-
InChIKeyDHEDBJDSCACRGV-YWEYNIOJSA-N
MW201.22 g/mol
LogP1.55
Rot. Bonds6

About butyl (Z)-2-(nitromethyl)but-2-enoate

butyl (Z)-2-(nitromethyl)but-2-enoate (PubChem CID 14939264) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is butyl (Z)-2-(nitromethyl)but-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-2-(nitromethyl)but-2-enoate
PubChem CID14939264
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namebutyl (Z)-2-(nitromethyl)but-2-enoate
SMILESC/C=C(/C[N+](=O)[O-])C(=O)OCCCC
InChIInChI=1S/C9H15NO4/c1-3-5-6-14-9(11)8(4-2)7-10(12)13/h4H,3,5-7H2,1-2H3/b8-4-
InChIKeyDHEDBJDSCACRGV-YWEYNIOJSA-N
XLogP1.55
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-(nitromethyl)pent-2-enoate
CID 10845263
[(E)-3-methyl-4-nitrobut-2-enyl] acetate
CID 12381284
Acetic acid(3-methyl-4-nitro-2-buten-1-yl)ester
CID 54340386
ethyl (E)-4-nitrobut-2-enoate
CID 121272744
methyl (2E,4Z)-2-methyl-6-nitrohexa-2,4-dienoate
CID 134481234
3-Nitropropyl 2-methylprop-2-enoate
CID 140782136
Butyl 4-nitrobut-2-enoate
CID 141261129
Ethyl 4-nitrobut-2-enoate
CID 173630923
Diethyl 2-(2-nitroethylidene)propanedioate
CID 174558606
ethyl (E)-2-(nitromethyl)hex-2-enoate
CID 10559984
ethyl (Z)-2-(nitromethyl)but-2-enoate
CID 14939263
ethyl (Z)-2-(nitromethyl)pent-2-enoate
CID 177554164

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-2-(nitromethyl)but-2-enoate?
The IUPAC name of butyl (Z)-2-(nitromethyl)but-2-enoate (CID 14939264) is butyl (Z)-2-(nitromethyl)but-2-enoate.
What is the SMILES notation for butyl (Z)-2-(nitromethyl)but-2-enoate?
The canonical SMILES for butyl (Z)-2-(nitromethyl)but-2-enoate is C/C=C(/C[N+](=O)[O-])C(=O)OCCCC.
What is the InChIKey of butyl (Z)-2-(nitromethyl)but-2-enoate?
The InChIKey is DHEDBJDSCACRGV-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-5-6-14-9(11)8(4-2)7-10(12)13/h4H,3,5-7H2,1-2H3/b8-4-.
What are the key properties of butyl (Z)-2-(nitromethyl)but-2-enoate?
butyl (Z)-2-(nitromethyl)but-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-2-(nitromethyl)but-2-enoate is sourced from PubChem (CID 14939264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).