1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea

C15H16N6O5-2 — CID 135856113

IUPAC1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea
SMILESCc1ccc(N([O-])[O-])cc1NNC(=O)NNc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H16N6O5/c1-9-3-5-11(20(23)24)7-13(9)16-18-15(22)19-17-14-8-12(21(25)26)6-4-10(14)2/h3-8,16-17H,1-2H3,(H2,18,19,22)/q-2
InChIKeyJZQYZAKGXMERER-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.67
Rot. Bonds6

About 1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea

1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea (PubChem CID 135856113) has the molecular formula C15H16N6O5-2 and a molecular weight of 360.33 g/mol. Its IUPAC name is 1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea.

Molecular Properties

Compound Name1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea
PubChem CID135856113
Molecular FormulaC15H16N6O5-2
Molecular Weight360.33 g/mol
Exact Mass360.12
IUPAC Name1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea
SMILESCc1ccc(N([O-])[O-])cc1NNC(=O)NNc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H16N6O5/c1-9-3-5-11(20(23)24)7-13(9)16-18-15(22)19-17-14-8-12(21(25)26)6-4-10(14)2/h3-8,16-17H,1-2H3,(H2,18,19,22)/q-2
InChIKeyJZQYZAKGXMERER-UHFFFAOYSA-N
XLogP2.67
TPSA157.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-methyl-5-nitroanilino)carbamic acid
CID 174219510
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
1-ethyl-1-methyl-3-(2-methyl-5-nitrophenyl)urea
CID 113229838
(2-methyl-5-nitrophenyl)hydrazine
CID 3918674
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate
CID 4140211
2-(4-methyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372663
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627698

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea?
The IUPAC name of 1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea (CID 135856113) is 1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea.
What is the SMILES notation for 1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea?
The canonical SMILES for 1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea is Cc1ccc(N([O-])[O-])cc1NNC(=O)NNc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea?
The InChIKey is JZQYZAKGXMERER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O5/c1-9-3-5-11(20(23)24)7-13(9)16-18-15(22)19-17-14-8-12(21(25)26)6-4-10(14)2/h3-8,16-17H,1-2H3,(H2,18,19,22)/q-2.
What are the key properties of 1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea?
1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea has a molecular weight of 360.33 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea is sourced from PubChem (CID 135856113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).