2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea

C17H13N5O8 — CID 139064962

IUPAC2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea
SMILESNC(=O)Nc1cccc2ccc[nH+]c12.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C10H9N3O.C7H4N2O7/c11-10(14)13-8-5-1-3-7-4-2-6-12-9(7)8;10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-6H,(H3,11,13,14);1-2,10H,(H,11,12)
InChIKeyIOXDNYWTRYFGPA-UHFFFAOYSA-N
MW415.32 g/mol
LogP1.42
Rot. Bonds4

About 2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea

2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea (PubChem CID 139064962) has the molecular formula C17H13N5O8 and a molecular weight of 415.32 g/mol. Its IUPAC name is 2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea.

Molecular Properties

Compound Name2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea
PubChem CID139064962
Molecular FormulaC17H13N5O8
Molecular Weight415.32 g/mol
Exact Mass415.08
IUPAC Name2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea
SMILESNC(=O)Nc1cccc2ccc[nH+]c12.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C10H9N3O.C7H4N2O7/c11-10(14)13-8-5-1-3-7-4-2-6-12-9(7)8;10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-6H,(H3,11,13,14);1-2,10H,(H,11,12)
InChIKeyIOXDNYWTRYFGPA-UHFFFAOYSA-N
XLogP1.42
TPSA215.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 51.42
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

2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine
CID 139044271
2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium
CID 139198723
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
4-amino-N-(4,6-dimethylpyrimidin-1-ium-2-yl)benzenesulfonamide;2-carboxy-4,6-dinitrophenolate
CID 139085389
2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol
CID 2750069
N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide
CID 17256776
(2-methyl-3-nitrophenyl)urea
CID 22416531
N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide
CID 2840888
methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
CID 160751815
2,4-dinitro-6-(piperidine-1-carbonyl)phenolate
CID 7038377
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
CID 7038048
N-(2-bromophenyl)-2-methyl-3,5-dinitrobenzamide
CID 3296693

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea?
The IUPAC name of 2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea (CID 139064962) is 2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea.
What is the SMILES notation for 2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea?
The canonical SMILES for 2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea is NC(=O)Nc1cccc2ccc[nH+]c12.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea?
The InChIKey is IOXDNYWTRYFGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O.C7H4N2O7/c11-10(14)13-8-5-1-3-7-4-2-6-12-9(7)8;10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-6H,(H3,11,13,14);1-2,10H,(H,11,12).
What are the key properties of 2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea?
2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea has a molecular weight of 415.32 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4,6-dinitrophenolate;quinolin-1-ium-8-ylurea is sourced from PubChem (CID 139064962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).