methyl 2-diazo-3-(4-nitrophenyl)propanoate

C10H9N3O4 — CID 74832983

IUPACmethyl 2-diazo-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)=[N+]=[N-]
InChIInChI=1S/C10H9N3O4/c1-17-10(14)9(12-11)6-7-2-4-8(5-3-7)13(15)16/h2-5H,6H2,1H3
InChIKeyHRFBSMVCRXNNTC-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.98
Rot. Bonds4

About methyl 2-diazo-3-(4-nitrophenyl)propanoate

methyl 2-diazo-3-(4-nitrophenyl)propanoate (PubChem CID 74832983) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is methyl 2-diazo-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-diazo-3-(4-nitrophenyl)propanoate
PubChem CID74832983
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Namemethyl 2-diazo-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)=[N+]=[N-]
InChIInChI=1S/C10H9N3O4/c1-17-10(14)9(12-11)6-7-2-4-8(5-3-7)13(15)16/h2-5H,6H2,1H3
InChIKeyHRFBSMVCRXNNTC-UHFFFAOYSA-N
XLogP0.98
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_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

N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
potassium 2-(4-nitrophenyl)acetate
CID 15261201
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate
CID 102094998
[3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide
CID 137294116
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene
CID 58059715

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl 2-diazo-3-(4-nitrophenyl)propanoate (CID 74832983) is methyl 2-diazo-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-diazo-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-diazo-3-(4-nitrophenyl)propanoate is COC(=O)C(Cc1ccc([N+](=O)[O-])cc1)=[N+]=[N-].
What is the InChIKey of methyl 2-diazo-3-(4-nitrophenyl)propanoate?
The InChIKey is HRFBSMVCRXNNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-17-10(14)9(12-11)6-7-2-4-8(5-3-7)13(15)16/h2-5H,6H2,1H3.
What are the key properties of methyl 2-diazo-3-(4-nitrophenyl)propanoate?
methyl 2-diazo-3-(4-nitrophenyl)propanoate has a molecular weight of 235.20 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 74832983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).