N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide

C12H14N4O7 — CID 122197720

IUPACN-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide
SMILESCCNC(=O)C(CO)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O7/c1-2-13-12(19)10(6-17)14-11(18)7-3-8(15(20)21)5-9(4-7)16(22)23/h3-5,10,17H,2,6H2,1H3,(H,13,19)(H,14,18)
InChIKeyPNNHASHEGXTBQL-UHFFFAOYSA-N
MW326.27 g/mol
LogP-0.27
Rot. Bonds7

About N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide

N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide (PubChem CID 122197720) has the molecular formula C12H14N4O7 and a molecular weight of 326.27 g/mol. Its IUPAC name is N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide
PubChem CID122197720
Molecular FormulaC12H14N4O7
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC NameN-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide
SMILESCCNC(=O)C(CO)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O7/c1-2-13-12(19)10(6-17)14-11(18)7-3-8(15(20)21)5-9(4-7)16(22)23/h3-5,10,17H,2,6H2,1H3,(H,13,19)(H,14,18)
InChIKeyPNNHASHEGXTBQL-UHFFFAOYSA-N
XLogP-0.27
TPSA164.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide
CID 132507547
N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
CID 102217344
3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 14440643
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210
N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
CID 14440645
N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide
CID 101047254
1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide
CID 90429043
1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea
CID 155560704
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209605
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687

Frequently Asked Questions

What is the IUPAC name of N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide (CID 122197720) is N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide is CCNC(=O)C(CO)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide?
The InChIKey is PNNHASHEGXTBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O7/c1-2-13-12(19)10(6-17)14-11(18)7-3-8(15(20)21)5-9(4-7)16(22)23/h3-5,10,17H,2,6H2,1H3,(H,13,19)(H,14,18).
What are the key properties of N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide?
N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide has a molecular weight of 326.27 g/mol, XLogP of -0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 122197720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).