nitro 3-amino-5-ethylbenzoate

C9H10N2O4 — CID 175244471

IUPACnitro 3-amino-5-ethylbenzoate
SMILESCCc1cc(N)cc(C(=O)O[N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c1-2-6-3-7(5-8(10)4-6)9(12)15-11(13)14/h3-5H,2,10H2,1H3
InChIKeyMVXXKGFKKGDEHV-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.18
Rot. Bonds3

About nitro 3-amino-5-ethylbenzoate

nitro 3-amino-5-ethylbenzoate (PubChem CID 175244471) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is nitro 3-amino-5-ethylbenzoate.

Molecular Properties

Compound Namenitro 3-amino-5-ethylbenzoate
PubChem CID175244471
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Namenitro 3-amino-5-ethylbenzoate
SMILESCCc1cc(N)cc(C(=O)O[N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c1-2-6-3-7(5-8(10)4-6)9(12)15-11(13)14/h3-5H,2,10H2,1H3
InChIKeyMVXXKGFKKGDEHV-UHFFFAOYSA-N
XLogP1.18
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

nitro 4-amino-3-ethylbenzoate
CID 174312439
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
nitro 3-bromo-2-chloro-5-ethylbenzoate
CID 174362088
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
nitro 2-amino-4,5-dimethoxybenzoate
CID 174871974
nitro 2-carbonochloridoyl-3-ethylbenzoate
CID 174639850
3-ethyl-5-methylphosphanylaniline
CID 166895629
2-ethylbutyl 3,5-diaminobenzoate
CID 82929650
1-[3-amino-5-(bromomethyl)phenyl]propan-1-one
CID 130839562
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 59389676
ethyl 3-amino-5-ethoxybenzoate
CID 58424919

Frequently Asked Questions

What is the IUPAC name of nitro 3-amino-5-ethylbenzoate?
The IUPAC name of nitro 3-amino-5-ethylbenzoate (CID 175244471) is nitro 3-amino-5-ethylbenzoate.
What is the SMILES notation for nitro 3-amino-5-ethylbenzoate?
The canonical SMILES for nitro 3-amino-5-ethylbenzoate is CCc1cc(N)cc(C(=O)O[N+](=O)[O-])c1.
What is the InChIKey of nitro 3-amino-5-ethylbenzoate?
The InChIKey is MVXXKGFKKGDEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-2-6-3-7(5-8(10)4-6)9(12)15-11(13)14/h3-5H,2,10H2,1H3.
What are the key properties of nitro 3-amino-5-ethylbenzoate?
nitro 3-amino-5-ethylbenzoate has a molecular weight of 210.19 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 3-amino-5-ethylbenzoate is sourced from PubChem (CID 175244471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).