3-nitro-4-pent-3-ynoxybenzaldehyde

C12H11NO4 — CID 104744033

IUPAC3-nitro-4-pent-3-ynoxybenzaldehyde
SMILESCC#CCCOc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO4/c1-2-3-4-7-17-12-6-5-10(9-14)8-11(12)13(15)16/h5-6,8-9H,4,7H2,1H3
InChIKeyPKZUYIPSMKQKQU-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.20
Rot. Bonds5

About 3-nitro-4-pent-3-ynoxybenzaldehyde

3-nitro-4-pent-3-ynoxybenzaldehyde (PubChem CID 104744033) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-nitro-4-pent-3-ynoxybenzaldehyde.

Molecular Properties

Compound Name3-nitro-4-pent-3-ynoxybenzaldehyde
PubChem CID104744033
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-nitro-4-pent-3-ynoxybenzaldehyde
SMILESCC#CCCOc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO4/c1-2-3-4-7-17-12-6-5-10(9-14)8-11(12)13(15)16/h5-6,8-9H,4,7H2,1H3
InChIKeyPKZUYIPSMKQKQU-UHFFFAOYSA-N
XLogP2.20
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-4-propoxybenzaldehyde
CID 28690176
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde
CID 65092862
4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
CID 60644504
4-methoxy-3-nitrobenzaldehyde
CID 700608
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
CID 114459531
4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde
CID 23117913
4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde
CID 114528018
5-chloro-2-pent-3-ynoxybenzaldehyde
CID 104744169
2-(4-formyl-2-nitrophenoxy)propanenitrile
CID 60644313

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pent-3-ynoxybenzaldehyde?
The IUPAC name of 3-nitro-4-pent-3-ynoxybenzaldehyde (CID 104744033) is 3-nitro-4-pent-3-ynoxybenzaldehyde.
What is the SMILES notation for 3-nitro-4-pent-3-ynoxybenzaldehyde?
The canonical SMILES for 3-nitro-4-pent-3-ynoxybenzaldehyde is CC#CCCOc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-pent-3-ynoxybenzaldehyde?
The InChIKey is PKZUYIPSMKQKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-3-4-7-17-12-6-5-10(9-14)8-11(12)13(15)16/h5-6,8-9H,4,7H2,1H3.
What are the key properties of 3-nitro-4-pent-3-ynoxybenzaldehyde?
3-nitro-4-pent-3-ynoxybenzaldehyde has a molecular weight of 233.22 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pent-3-ynoxybenzaldehyde is sourced from PubChem (CID 104744033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).