sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride

C10H12N3NaO5 — CID 175060569

IUPACsodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride
SMILESNC(=O)NOC(=O)CCc1ccc([N+](=O)[O-])cc1.[H-].[Na+]
InChIInChI=1S/C10H11N3O5.Na.H/c11-10(15)12-18-9(14)6-3-7-1-4-8(5-2-7)13(16)17;;/h1-2,4-5H,3,6H2,(H3,11,12,15);;/q;+1;-1
InChIKeyWZTDTURGFMEZOP-UHFFFAOYSA-N
MW277.21 g/mol
LogP-2.23
Rot. Bonds4

About sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride

sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride (PubChem CID 175060569) has the molecular formula C10H12N3NaO5 and a molecular weight of 277.21 g/mol. Its IUPAC name is sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride.

Molecular Properties

Compound Namesodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride
PubChem CID175060569
Molecular FormulaC10H12N3NaO5
Molecular Weight277.21 g/mol
Exact Mass277.07
IUPAC Namesodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride
SMILESNC(=O)NOC(=O)CCc1ccc([N+](=O)[O-])cc1.[H-].[Na+]
InChIInChI=1S/C10H11N3O5.Na.H/c11-10(15)12-18-9(14)6-3-7-1-4-8(5-2-7)13(16)17;;/h1-2,4-5H,3,6H2,(H3,11,12,15);;/q;+1;-1
InChIKeyWZTDTURGFMEZOP-UHFFFAOYSA-N
XLogP-2.23
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 5-2.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(4-nitrophenyl)propanoate
CID 6923582
acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide
CID 139082247
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
[1-amino-3-(4-nitrophenyl)propylidene]carbamic acid
CID 57357003
acetamide;cyclopentyl 3-(4-nitrophenyl)propanoate;ethane
CID 143322097
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
2-methylidene-4-(4-nitrophenyl)butanal
CID 173168276
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
[(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate
CID 102381322
2-(4-nitrophenyl)ethylthiourea
CID 24973175
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885

Frequently Asked Questions

What is the IUPAC name of sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride?
The IUPAC name of sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride (CID 175060569) is sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride.
What is the SMILES notation for sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride?
The canonical SMILES for sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride is NC(=O)NOC(=O)CCc1ccc([N+](=O)[O-])cc1.[H-].[Na+].
What is the InChIKey of sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride?
The InChIKey is WZTDTURGFMEZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5.Na.H/c11-10(15)12-18-9(14)6-3-7-1-4-8(5-2-7)13(16)17;;/h1-2,4-5H,3,6H2,(H3,11,12,15);;/q;+1;-1.
What are the key properties of sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride?
sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride has a molecular weight of 277.21 g/mol, XLogP of -2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride is sourced from PubChem (CID 175060569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).