(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone

C13H17N3O4 — CID 115678605

IUPAC(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
SMILESCCC1CN(C(=O)c2cccc([N+](=O)[O-])c2N)CCO1
InChIInChI=1S/C13H17N3O4/c1-2-9-8-15(6-7-20-9)13(17)10-4-3-5-11(12(10)14)16(18)19/h3-5,9H,2,6-8,14H2,1H3
InChIKeyBMBDWFDMQZSVFT-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.43
Rot. Bonds3

About (2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone

(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone (PubChem CID 115678605) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
PubChem CID115678605
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
SMILESCCC1CN(C(=O)c2cccc([N+](=O)[O-])c2N)CCO1
InChIInChI=1S/C13H17N3O4/c1-2-9-8-15(6-7-20-9)13(17)10-4-3-5-11(12(10)14)16(18)19/h3-5,9H,2,6-8,14H2,1H3
InChIKeyBMBDWFDMQZSVFT-UHFFFAOYSA-N
XLogP1.43
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.43
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

4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile
CID 115678992
[2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
CID 81210238
(2-amino-5-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 62155670
2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid
CID 66421162
(2-amino-3-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 115678709
[2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
CID 81484249
[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
CID 119484634
(2-amino-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 119577850
(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone
CID 115679111
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
(2,6-difluoro-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 103740582
(5-amino-2-chlorophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 43562207

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone?
The IUPAC name of (2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone (CID 115678605) is (2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone.
What is the SMILES notation for (2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone?
The canonical SMILES for (2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone is CCC1CN(C(=O)c2cccc([N+](=O)[O-])c2N)CCO1.
What is the InChIKey of (2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone?
The InChIKey is BMBDWFDMQZSVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-9-8-15(6-7-20-9)13(17)10-4-3-5-11(12(10)14)16(18)19/h3-5,9H,2,6-8,14H2,1H3.
What are the key properties of (2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone?
(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone has a molecular weight of 279.30 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone is sourced from PubChem (CID 115678605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).